ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5876749

CC(c1nc2ccccc2c(=O)n1c3ccc4ccccc4c3)N(CCc5ccccc5)C(=O)C6CC6

Chemical ID:

5876749

Name [?]:

N-[1-[3-(2-naphthyl)-4-oxo-quinazolin-2-yl]ethyl]-N-phenethyl-cyclopropanecarboxamide

SMILES [?]:

CC(c1nc2ccccc2c(=O)n1c3ccc4ccccc4c3)N(CCc5ccccc5)C(=O)C6CC6

InChi [?]:

InChI=1/C32H29N3O2/c1-22(34(31(36)25-15-16-25)20-19-23-9-3-2-4-10-23)30-33-29-14-8-7-13-28(29)32(37)35(30)27-18-17-24-11-5-6-12-26(24)21-27/h2-14,17-18,21-22,25H,15-16,19-20H2,1H3

InChi Info:

AuxInfo=1/0/N:1,30,29,31,19,20,8,7,28,32,18,21,9,6,36,37,16,15,26,25,23,2,27,17,35,22,14,10,5,3,33,11,4,24,13,34,12/E:(3,4)(9,10)(15,16)/rA:37cCCCNCCCCCCCONCCCCCCCCCCNCCCCCCCCCOCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s3s11;s13;s14;d15;s16;s17;d18;s19;d20;d17s21;d14s22;s2;s24;s25;s26;s27;d28;s29;d30;d27s31;s24;d33;s33;s35;s35s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₂₉N₃O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	13.1137
Area:	655.262
Solvation:	-3.26789
Coulombic:	-43.2009

Bond Count [?]

All:	42
Single:	28
Double:	14
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	487.592
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.82
LogP (Chemaxon):	6.0

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value