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

C37H38N6O2 — CID 122689875

IUPAC3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(=O)NC(C)(C)c4ccccc4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C37H38N6O2/c1-24-34(42(4)41-40-24)28-22-32-33(38-23-28)30-16-15-27(36(44)39-37(2,3)29-13-9-6-10-14-29)21-31(30)43(32)35(25-11-7-5-8-12-25)26-17-19-45-20-18-26/h5-16,21-23,26,35H,17-20H2,1-4H3,(H,39,44)/t35-/m1/s1
InChIKeyGPDVIKLDQRDRAJ-PGUFJCEWSA-N
MW598.75 g/mol
LogP6.97
Rot. Bonds7

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

3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide (PubChem CID 122689875) has the molecular formula C37H38N6O2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide.

Molecular Properties

Compound Name3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide
PubChem CID122689875
Molecular FormulaC37H38N6O2
Molecular Weight598.75 g/mol
Exact Mass598.31
IUPAC Name3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(=O)NC(C)(C)c4ccccc4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C37H38N6O2/c1-24-34(42(4)41-40-24)28-22-32-33(38-23-28)30-16-15-27(36(44)39-37(2,3)29-13-9-6-10-14-29)21-31(30)43(32)35(25-11-7-5-8-12-25)26-17-19-45-20-18-26/h5-16,21-23,26,35H,17-20H2,1-4H3,(H,39,44)/t35-/m1/s1
InChIKeyGPDVIKLDQRDRAJ-PGUFJCEWSA-N
XLogP6.97
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
CID 118196440
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196306
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol
CID 118196434
3-(3,5-dimethyltriazol-4-yl)-9-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
CID 118196460
3-(3,5-dimethyltriazol-4-yl)-7-[(S)-methylsulfinyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 175221412
[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-imino-methyl-oxo-λ6-sulfane
CID 118196555
2-[3-(3,5-dimethyltriazol-4-yl)-5-[(3-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 162046393
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[2-(oxan-4-yl)-1-phenylethyl]pyrido[3,2-b]indole-7-carboxylate
CID 155183260
4-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylic acid
CID 118196579
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 121422542
4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide
CID 122695943
(1S)-1-cyclopropyl-1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanol;1-[3-(3,5-dimethyltriazol-4-yl)-8-fluoro-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
CID 118197017

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide?
The IUPAC name of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide (CID 122689875) is 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide.
What is the SMILES notation for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide?
The canonical SMILES for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide is Cc1nnn(C)c1-c1cnc2c3ccc(C(=O)NC(C)(C)c4ccccc4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide?
The InChIKey is GPDVIKLDQRDRAJ-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H38N6O2/c1-24-34(42(4)41-40-24)28-22-32-33(38-23-28)30-16-15-27(36(44)39-37(2,3)29-13-9-6-10-14-29)21-31(30)43(32)35(25-11-7-5-8-12-25)26-17-19-45-20-18-26/h5-16,21-23,26,35H,17-20H2,1-4H3,(H,39,44)/t35-/m1/s1.
What are the key properties of 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide?
3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide has a molecular weight of 598.75 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]-N-(2-phenylpropan-2-yl)pyrido[3,2-b]indole-7-carboxamide is sourced from PubChem (CID 122689875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).