2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

C30H34N6O2 — CID 118201241

About 2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol

2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (PubChem CID 118201241) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• PubChem CID: 118201241
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: 2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
• SMILES: CNc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
• InChI: InChI=1S/C30H34N6O2/c1-30(2,37)22-10-11-23-24(17-22)36(27(19-8-6-5-7-9-19)20-12-14-38-15-13-20)25-16-21(18-32-26(23)25)28-29(31-3)33-34-35(28)4/h5-11,16-18,20,27,31,37H,12-15H2,1-4H3
• InChIKey: OOEQHUZGFQKEEZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 90.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The IUPAC name of 2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol (CID 118201241) is 2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol.

What is the SMILES notation for 2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The canonical SMILES for 2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is CNc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.

What is the InChIKey of 2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

The InChIKey is OOEQHUZGFQKEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-30(2,37)22-10-11-23-24(17-22)36(27(19-8-6-5-7-9-19)20-12-14-38-15-13-20)25-16-21(18-32-26(23)25)28-29(31-3)33-34-35(28)4/h5-11,16-18,20,27,31,37H,12-15H2,1-4H3.

What are the key properties of 2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol?

2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol has a molecular weight of 510.64 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-methyl-5-(methylamino)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol is sourced from PubChem (CID 118201241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).