3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

C32H36N6O2 — CID 98104165

About 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 98104165) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
• PubChem CID: 98104165
• Molecular Formula: C32H36N6O2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.29
• IUPAC Name: 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1
• InChI: InChI=1S/C32H36N6O2/c1-4-30(31-34-35-36-38(31)21-25-11-7-6-8-12-25)37(17-16-24-13-9-10-23(3)18-24)22-27-19-26-20-28(40-5-2)14-15-29(26)33-32(27)39/h6-15,18-20,30H,4-5,16-17,21-22H2,1-3H3,(H,33,39)/t30-/m0/s1
• InChIKey: LXRLRUJFNDMCJF-PMERELPUSA-N
• XLogP: 5.47
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 98104165) is 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1.

What is the InChIKey of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The InChIKey is LXRLRUJFNDMCJF-PMERELPUSA-N. The full InChI is InChI=1S/C32H36N6O2/c1-4-30(31-34-35-36-38(31)21-25-11-7-6-8-12-25)37(17-16-24-13-9-10-23(3)18-24)22-27-19-26-20-28(40-5-2)14-15-29(26)33-32(27)39/h6-15,18-20,30H,4-5,16-17,21-22H2,1-3H3,(H,33,39)/t30-/m0/s1.

What are the key properties of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 536.68 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[2-(3-methylphenyl)ethyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 98104165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).