3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

C31H34N6O2 — CID 1465283

About 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1465283) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1465283
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1OC)Cc1cc2c(C)ccc(C)c2[nH]c1=O
• InChI: InChI=1S/C31H34N6O2/c1-5-27(30-33-34-35-37(30)18-23-11-7-6-8-12-23)36(19-24-13-9-10-14-28(24)39-4)20-25-17-26-21(2)15-16-22(3)29(26)32-31(25)38/h6-17,27H,5,18-20H2,1-4H3,(H,32,38)/t27-/m0/s1
• InChIKey: QCNXLKBWUJGYLO-MHZLTWQESA-N
• XLogP: 5.34
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.34
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-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1465283) is 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccccc1OC)Cc1cc2c(C)ccc(C)c2[nH]c1=O.

What is the InChIKey of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The InChIKey is QCNXLKBWUJGYLO-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34N6O2/c1-5-27(30-33-34-35-37(30)18-23-11-7-6-8-12-23)36(19-24-13-9-10-14-28(24)39-4)20-25-17-26-21(2)15-16-22(3)29(26)32-31(25)38/h6-17,27H,5,18-20H2,1-4H3,(H,32,38)/t27-/m0/s1.

What are the key properties of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(2-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 522.65 g/mol, XLogP of 5.34, 10 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-methoxyphenyl)methyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1465283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).