3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

C27H31ClN6O2 — CID 3200400

About 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 3200400) has the molecular formula C27H31ClN6O2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
• PubChem CID: 3200400
• Molecular Formula: C27H31ClN6O2
• Molecular Weight: 507.04 g/mol
• Exact Mass: 506.22
• IUPAC Name: 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3C3CCCCC3)cc2c1
• InChI: InChI=1S/C27H31ClN6O2/c1-2-36-23-12-13-25-20(15-23)14-21(27(35)29-25)17-33(16-19-8-6-7-11-24(19)28)18-26-30-31-32-34(26)22-9-4-3-5-10-22/h6-8,11-15,22H,2-5,9-10,16-18H2,1H3,(H,29,35)
• InChIKey: XJERSWDOCNUBJT-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.04
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 3200400) is 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3C3CCCCC3)cc2c1.

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

The InChIKey is XJERSWDOCNUBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O2/c1-2-36-23-12-13-25-20(15-23)14-21(27(35)29-25)17-33(16-19-8-6-7-11-24(19)28)18-26-30-31-32-34(26)22-9-4-3-5-10-22/h6-8,11-15,22H,2-5,9-10,16-18H2,1H3,(H,29,35).

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

3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 507.04 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2-chlorophenyl)methyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3200400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).