3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

C32H34N6O2 — CID 6551167

About 3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 6551167) has the molecular formula C32H34N6O2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 6551167
• Molecular Formula: C32H34N6O2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.27
• IUPAC Name: 3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N(CCc3ccccc3)Cc3ccccc3)c(=O)[nH]c12
• InChI: InChI=1S/C32H34N6O2/c1-23-10-8-15-26-20-28(32(39)33-29(23)26)30(31-34-35-36-38(31)22-27-16-9-19-40-27)37(21-25-13-6-3-7-14-25)18-17-24-11-4-2-5-12-24/h2-8,10-15,20,27,30H,9,16-19,21-22H2,1H3,(H,33,39)/t27-,30-/m0/s1
• InChIKey: AWIAWYZYPVBTFB-FIBWVYCGSA-N
• XLogP: 4.84
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 6551167) is 3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N(CCc3ccccc3)Cc3ccccc3)c(=O)[nH]c12.

What is the InChIKey of 3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is AWIAWYZYPVBTFB-FIBWVYCGSA-N. The full InChI is InChI=1S/C32H34N6O2/c1-23-10-8-15-26-20-28(32(39)33-29(23)26)30(31-34-35-36-38(31)22-27-16-9-19-40-27)37(21-25-13-6-3-7-14-25)18-17-24-11-4-2-5-12-24/h2-8,10-15,20,27,30H,9,16-19,21-22H2,1H3,(H,33,39)/t27-,30-/m0/s1.

What are the key properties of 3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 534.66 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[benzyl(2-phenylethyl)amino]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 6551167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).