3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

C32H37N7O — CID 122689911

IUPAC3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C)CC4)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H37N7O/c1-22-31(37(3)35-34-22)25-19-29-30(33-21-25)27-10-9-26(38-15-13-36(2)14-16-38)20-28(27)39(29)32(23-7-5-4-6-8-23)24-11-17-40-18-12-24/h4-10,19-21,24,32H,11-18H2,1-3H3
InChIKeyLFNZDBYVCGRDBX-UHFFFAOYSA-N
MW535.70 g/mol
LogP5.06
Rot. Bonds5

About 3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole

3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (PubChem CID 122689911) has the molecular formula C32H37N7O and a molecular weight of 535.70 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
PubChem CID122689911
Molecular FormulaC32H37N7O
Molecular Weight535.70 g/mol
Exact Mass535.31
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C)CC4)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H37N7O/c1-22-31(37(3)35-34-22)25-19-29-30(33-21-25)27-10-9-26(38-15-13-36(2)14-16-38)20-28(27)39(29)32(23-7-5-4-6-8-23)24-11-17-40-18-12-24/h4-10,19-21,24,32H,11-18H2,1-3H3
InChIKeyLFNZDBYVCGRDBX-UHFFFAOYSA-N
XLogP5.06
TPSA64.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.70
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole (CID 122689911) is 3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCN(C)CC4)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
The InChIKey is LFNZDBYVCGRDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O/c1-22-31(37(3)35-34-22)25-19-29-30(33-21-25)27-10-9-26(38-15-13-36(2)14-16-38)20-28(27)39(29)32(23-7-5-4-6-8-23)24-11-17-40-18-12-24/h4-10,19-21,24,32H,11-18H2,1-3H3.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole?
3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole has a molecular weight of 535.70 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-7-(4-methylpiperazin-1-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole is sourced from PubChem (CID 122689911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).