3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C31H34N6O2 — CID 1465016

About 3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1465016) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1465016
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
• InChI: InChI=1S/C31H34N6O2/c1-5-29(30-33-34-35-37(30)19-24-11-13-27(39-4)14-12-24)36(18-23-9-7-6-8-10-23)20-26-17-25-15-21(2)22(3)16-28(25)32-31(26)38/h6-17,29H,5,18-20H2,1-4H3,(H,32,38)/t29-/m1/s1
• InChIKey: AQZYWJVMVAIDOI-GDLZYMKVSA-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-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1465016) is 3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is CC[C@H](c1nnnn1Cc1ccc(OC)cc1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O.

What is the InChIKey of 3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The InChIKey is AQZYWJVMVAIDOI-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-5-29(30-33-34-35-37(30)19-24-11-13-27(39-4)14-12-24)36(18-23-9-7-6-8-10-23)20-26-17-25-15-21(2)22(3)16-28(25)32-31(26)38/h6-17,29H,5,18-20H2,1-4H3,(H,32,38)/t29-/m1/s1.

What are the key properties of 3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-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-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1465016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).