N-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide

C31H32N6O2 — CID 118196491

IUPACN-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide
SMILESCc1nnn(C)c1-c1cnc2c3c(C(=O)NC4CC4)cccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H32N6O2/c1-19-29(36(2)35-34-19)22-17-26-28(32-18-22)27-24(31(38)33-23-11-12-23)9-6-10-25(27)37(26)30(20-7-4-3-5-8-20)21-13-15-39-16-14-21/h3-10,17-18,21,23,30H,11-16H2,1-2H3,(H,33,38)
InChIKeyDPZWTJQWWCNEHZ-UHFFFAOYSA-N
MW520.64 g/mol
LogP5.20
Rot. Bonds6

About N-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide

N-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide (PubChem CID 118196491) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is N-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide
PubChem CID118196491
Molecular FormulaC31H32N6O2
Molecular Weight520.64 g/mol
Exact Mass520.26
IUPAC NameN-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide
SMILESCc1nnn(C)c1-c1cnc2c3c(C(=O)NC4CC4)cccc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H32N6O2/c1-19-29(36(2)35-34-19)22-17-26-28(32-18-22)27-24(31(38)33-23-11-12-23)9-6-10-25(27)37(26)30(20-7-4-3-5-8-20)21-13-15-39-16-14-21/h3-10,17-18,21,23,30H,11-16H2,1-2H3,(H,33,38)
InChIKeyDPZWTJQWWCNEHZ-UHFFFAOYSA-N
XLogP5.20
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide?
The IUPAC name of N-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide (CID 118196491) is N-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide?
The canonical SMILES for N-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide is Cc1nnn(C)c1-c1cnc2c3c(C(=O)NC4CC4)cccc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of N-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide?
The InChIKey is DPZWTJQWWCNEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-19-29(36(2)35-34-19)22-17-26-28(32-18-22)27-24(31(38)33-23-11-12-23)9-6-10-25(27)37(26)30(20-7-4-3-5-8-20)21-13-15-39-16-14-21/h3-10,17-18,21,23,30H,11-16H2,1-2H3,(H,33,38).
What are the key properties of N-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide?
N-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide has a molecular weight of 520.64 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-9-carboxamide is sourced from PubChem (CID 118196491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).