3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one

C30H38N6O — CID 3204346

About 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one

3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3204346) has the molecular formula C30H38N6O and a molecular weight of 498.68 g/mol. Its IUPAC name is 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 3204346
• Molecular Formula: C30H38N6O
• Molecular Weight: 498.68 g/mol
• Exact Mass: 498.31
• IUPAC Name: 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1ccccc1CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(c1nnnn1C1CCCC1)C(C)C
• InChI: InChI=1S/C30H38N6O/c1-20(2)28(29-32-33-34-36(29)26-14-7-8-15-26)35(17-16-23-12-6-5-10-21(23)3)19-25-18-24-13-9-11-22(4)27(24)31-30(25)37/h5-6,9-13,18,20,26,28H,7-8,14-17,19H2,1-4H3,(H,31,37)
• InChIKey: AOZZECPTOAKFDB-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.68
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one (CID 3204346) is 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one is Cc1ccccc1CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(c1nnnn1C1CCCC1)C(C)C.

What is the InChIKey of 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is AOZZECPTOAKFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O/c1-20(2)28(29-32-33-34-36(29)26-14-7-8-15-26)35(17-16-23-12-6-5-10-21(23)3)19-25-18-24-13-9-11-22(4)27(24)31-30(25)37/h5-6,9-13,18,20,26,28H,7-8,14-17,19H2,1-4H3,(H,31,37).

What are the key properties of 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one?

3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 498.68 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3204346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).