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

C31H32N6O3 — CID 122689892

IUPAC3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCCOC4=O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H32N6O3/c1-20-29(35(2)34-33-20)23-17-27-28(32-19-23)25-10-9-24(36-13-6-14-40-31(36)38)18-26(25)37(27)30(21-7-4-3-5-8-21)22-11-15-39-16-12-22/h3-5,7-10,17-19,22,30H,6,11-16H2,1-2H3/t30-/m1/s1
InChIKeyJTJWLVAGUHAKHP-SSEXGKCCSA-N
MW536.64 g/mol
LogP5.66
Rot. Bonds5

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

3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one (PubChem CID 122689892) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one
PubChem CID122689892
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCCOC4=O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H32N6O3/c1-20-29(35(2)34-33-20)23-17-27-28(32-19-23)25-10-9-24(36-13-6-14-40-31(36)38)18-26(25)37(27)30(21-7-4-3-5-8-21)22-11-15-39-16-12-22/h3-5,7-10,17-19,22,30H,6,11-16H2,1-2H3/t30-/m1/s1
InChIKeyJTJWLVAGUHAKHP-SSEXGKCCSA-N
XLogP5.66
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one (CID 122689892) is 3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCCOC4=O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one?
The InChIKey is JTJWLVAGUHAKHP-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-20-29(35(2)34-33-20)23-17-27-28(32-19-23)25-10-9-24(36-13-6-14-40-31(36)38)18-26(25)37(27)30(21-7-4-3-5-8-21)22-11-15-39-16-12-22/h3-5,7-10,17-19,22,30H,6,11-16H2,1-2H3/t30-/m1/s1.
What are the key properties of 3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one?
3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one has a molecular weight of 536.64 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,3-oxazinan-2-one is sourced from PubChem (CID 122689892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).