3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one

C31H39N7O3 — CID 3175446

About 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one

3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 3175446) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
• PubChem CID: 3175446
• Molecular Formula: C31H39N7O3
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.31
• IUPAC Name: 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(Cc4cccc(OC)c4)CC3)cc2c1
• InChI: InChI=1S/C31H39N7O3/c1-3-41-26-12-13-28-23(19-26)20-27(31(39)32-28)29(30-33-34-35-38(30)24-9-5-4-6-10-24)37-16-14-36(15-17-37)21-22-8-7-11-25(18-22)40-2/h7-8,11-13,18-20,24,29H,3-6,9-10,14-17,21H2,1-2H3,(H,32,39)
• InChIKey: SSWUKRAIMALMJG-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one (CID 3175446) is 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(Cc4cccc(OC)c4)CC3)cc2c1.

What is the InChIKey of 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?

The InChIKey is SSWUKRAIMALMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3/c1-3-41-26-12-13-28-23(19-26)20-27(31(39)32-28)29(30-33-34-35-38(30)24-9-5-4-6-10-24)37-16-14-36(15-17-37)21-22-8-7-11-25(18-22)40-2/h7-8,11-13,18-20,24,29H,3-6,9-10,14-17,21H2,1-2H3,(H,32,39).

What are the key properties of 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?

3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 557.70 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3175446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).