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

C32H36N6O2 — CID 3201205

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

3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[2-(2-methylphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3201205) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[2-(2-methylphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[2-(2-methylphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3201205
• Molecular Formula: C32H36N6O2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.29
• IUPAC Name: 3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[2-(2-methylphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: CCC(c1nnnn1Cc1ccc(OC)cc1)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C32H36N6O2/c1-5-30(31-34-35-36-38(31)20-24-11-13-28(40-4)14-12-24)37(17-16-25-9-7-6-8-23(25)3)21-27-19-26-18-22(2)10-15-29(26)33-32(27)39/h6-15,18-19,30H,5,16-17,20-21H2,1-4H3,(H,33,39)
• InChIKey: UBDKFFORLKCFHQ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.38
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-[2-(2-methylphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[2-(2-methylphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3201205) is 3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[2-(2-methylphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[2-(2-methylphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccc(OC)cc1)N(CCc1ccccc1C)Cc1cc2cc(C)ccc2[nH]c1=O.

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

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

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

3-[[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl-[2-(2-methylphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 536.68 g/mol, XLogP of 5.38, 11 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-[2-(2-methylphenyl)ethyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3201205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).