3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

C27H38N6O2 — CID 3204427

About 3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 3204427) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
• PubChem CID: 3204427
• Molecular Formula: C27H38N6O2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.31
• IUPAC Name: 3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(C3CCCC3)C(c3nnnn3C3CCCC3)C(C)C)cc2c1
• InChI: InChI=1S/C27H38N6O2/c1-4-35-23-13-14-24-19(16-23)15-20(27(34)28-24)17-32(21-9-5-6-10-21)25(18(2)3)26-29-30-31-33(26)22-11-7-8-12-22/h13-16,18,21-22,25H,4-12,17H2,1-3H3,(H,28,34)
• InChIKey: WWFACJMEFSRVPV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 3204427) is 3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(C3CCCC3)C(c3nnnn3C3CCCC3)C(C)C)cc2c1.

What is the InChIKey of 3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

The InChIKey is WWFACJMEFSRVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-4-35-23-13-14-24-19(16-23)15-20(27(34)28-24)17-32(21-9-5-6-10-21)25(18(2)3)26-29-30-31-33(26)22-11-7-8-12-22/h13-16,18,21-22,25H,4-12,17H2,1-3H3,(H,28,34).

What are the key properties of 3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?

3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 478.64 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[cyclopentyl-[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3204427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).