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Chemical ID: 6852412

CC1=C(C(n2c(nc(n2)CCCO)N1)c3ccc(cc3)OC)C(=O)Nc4ccc[nH+]c4

Chemical ID:

6852412

Name [?]:

8-(3-hydroxypropyl)-2-(4-methoxyphenyl)-4-methyl-N-(1H-pyridin-5-yl)-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)Nc4ccc[nH+]c4

InChi [?]:

InChI=1/C22H24N6O3/c1-14-19(21(30)25-16-5-3-11-23-13-16)20(15-7-9-17(31-2)10-8-15)28-22(24-14)26-18(27-28)6-4-12-29/h3,5,7-11,13,20,29H,4,6,12H2,1-2H3,(H,25,30)(H,24,26,27)/p+1

InChi Info:

AuxInfo=1/1/N:1,22,28,11,27,10,16,20,17,19,29,12,31,2,15,26,18,8,3,4,23,6,30,14,25,7,9,5,13,24,21/E:(7,8)(9,10)/rA:31cCCCCNCNCNCCCONCCCCCCOCCONCCCCN+C/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:	C₂₂H₂₅N₆O₃₊
All Atoms:	56
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-23.2514
Area:	644.276
Solvation:	-39.3583
Coulombic:	-57.127

Bond Count [?]

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

Chemical Properties

Molecular Weight:	421.473
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	1.55
LogP (Chemaxon):	1.77

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