3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

C31H33N7O — CID 28607375

About 3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 28607375) has the molecular formula C31H33N7O and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 28607375
• Molecular Formula: C31H33N7O
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.27
• IUPAC Name: 3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3cccnc3)cc2c1
• InChI: InChI=1S/C31H33N7O/c1-21-15-22(2)28-25(16-21)17-27(31(39)33-28)29(30-34-35-36-38(30)26-12-6-7-13-26)37(19-23-9-4-3-5-10-23)20-24-11-8-14-32-18-24/h3-5,8-11,14-18,26,29H,6-7,12-13,19-20H2,1-2H3,(H,33,39)/t29-/m0/s1
• InChIKey: SOANZYMQWJQJAB-LJAQVGFWSA-N
• XLogP: 5.43
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 28607375) is 3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3cccnc3)cc2c1.

What is the InChIKey of 3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is SOANZYMQWJQJAB-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33N7O/c1-21-15-22(2)28-25(16-21)17-27(31(39)33-28)29(30-34-35-36-38(30)26-12-6-7-13-26)37(19-23-9-4-3-5-10-23)20-24-11-8-14-32-18-24/h3-5,8-11,14-18,26,29H,6-7,12-13,19-20H2,1-2H3,(H,33,39)/t29-/m0/s1.

What are the key properties of 3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 519.65 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 28607375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).