3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one

C29H36N6O2 — CID 3199506

About 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one

3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 3199506) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 3199506
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: CCC(c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O
• InChI: InChI=1S/C29H36N6O2/c1-3-27(28-31-32-33-35(28)24-12-8-5-9-13-24)34(17-16-21-10-6-4-7-11-21)20-23-18-22-14-15-25(37-2)19-26(22)30-29(23)36/h4,6-7,10-11,14-15,18-19,24,27H,3,5,8-9,12-13,16-17,20H2,1-2H3,(H,30,36)
• InChIKey: CFCLCBYKJRLSOP-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one (CID 3199506) is 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one is CCC(c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O.

What is the InChIKey of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is CFCLCBYKJRLSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-3-27(28-31-32-33-35(28)24-12-8-5-9-13-24)34(17-16-21-10-6-4-7-11-21)20-23-18-22-14-15-25(37-2)19-26(22)30-29(23)36/h4,6-7,10-11,14-15,18-19,24,27H,3,5,8-9,12-13,16-17,20H2,1-2H3,(H,30,36).

What are the key properties of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?

3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 500.65 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3199506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).