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Chemical ID: 5877677

CCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(cc3C)C)C(=O)c4ccc5c(c4)OCO5

Chemical ID:

5877677

Name [?]:

N-[1-[3-(2,4-dimethylphenyl)-4-oxo-quinazolin-2-yl]propyl]-N-propyl-benzo[1,3]dioxole-5-carboxamide

SMILES [?]:

CCCN(C(CC)c1nc2ccccc2c(=O)n1c3ccc(cc3C)C)C(=O)c4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C30H31N3O4/c1-5-15-32(29(34)21-12-14-26-27(17-21)37-18-36-26)24(6-2)28-31-23-10-8-7-9-22(23)30(35)33(28)25-13-11-19(3)16-20(25)4/h7-14,16-17,24H,5-6,15,18H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,7,26,25,2,6,13,12,14,11,21,30,20,31,3,23,34,36,22,24,29,15,10,5,19,32,33,8,27,16,9,4,18,28,17,37,35/rA:37cCCCNCCCCNCCCCCCCONCCCCCCCCCOCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;s5;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s24;s22;s4;d27;s27;s29;d30;s31;d32;d29s33;s33;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁N₃O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8704
Area:	686.491
Solvation:	-4.29186
Coulombic:	-58.6063

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	497.585
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.76
LogP (Chemaxon):	5.92

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value