3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C31H34N6O2 — CID 3200841

About 3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3200841) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3200841
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: CCC(c1nnnn1Cc1ccc(OC)cc1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[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(18-23-9-6-21(2)7-10-23)20-26-17-25-16-22(3)8-15-28(25)32-31(26)38/h6-17,29H,5,18-20H2,1-4H3,(H,32,38)
• InChIKey: HALFGRZSZXDIBQ-UHFFFAOYSA-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-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3200841) is 3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccc(OC)cc1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O.

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

The InChIKey is HALFGRZSZXDIBQ-UHFFFAOYSA-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(18-23-9-6-21(2)7-10-23)20-26-17-25-16-22(3)8-15-28(25)32-31(26)38/h6-17,29H,5,18-20H2,1-4H3,(H,32,38).

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

3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-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-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3200841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).