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Chemical ID: 6149475

CC1=C(C(n2c(nc(n2)CCCO)N1)c3ccc(cc3)OC)C(=O)Nc4ccccc4

Chemical ID:

6149475

Name [?]:

8-(3-hydroxypropyl)-2-(4-methoxyphenyl)-4-methyl-N-phenyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide

SMILES [?]:

CC1=C(C(n2c(nc(n2)CCCO)N1)c3ccc(cc3)OC)C(=O)Nc4ccccc4

InChi [?]:

InChI=1/C23H25N5O3/c1-15-20(22(30)25-17-7-4-3-5-8-17)21(16-10-12-18(31-2)13-11-16)28-23(24-15)26-19(27-28)9-6-14-29/h3-5,7-8,10-13,21,29H,6,9,14H2,1-2H3,(H,25,30)(H,24,26,27)

InChi Info:

AuxInfo=1/1/N:1,22,29,28,30,11,27,31,10,16,20,17,19,12,2,15,26,18,8,3,4,23,6,14,25,7,9,5,13,24,21/E:(4,5)(7,8)(10,11)(12,13)/rA:31cCCCCNCNCNCCCONCCCCCCOCCONCCCCCC/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;s10;s11;s12;s2s6;s4;s15;d16;s17;d18;d15s19;s18;s21;s3;d23;s23;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₅O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6794
Area:	645.321
Solvation:	-5.45361
Coulombic:	-68.722

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	419.477
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	2.8
LogP (Chemaxon):	3.08

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

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

Chemical Mix	Source	External ID	Descriptor	Value