3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

C32H35N7O2 — CID 3195696

About 3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 3195696) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 3195696
• Molecular Formula: C32H35N7O2
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.29
• IUPAC Name: 3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: COc1cccc(N2CCN(C(c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3CCc3ccccc3)CC2)c1
• InChI: InChI=1S/C32H35N7O2/c1-22-18-25-20-28(32(40)33-29(25)19-23(22)2)30(31-34-35-36-39(31)13-12-24-8-5-4-6-9-24)38-16-14-37(15-17-38)26-10-7-11-27(21-26)41-3/h4-11,18-21,30H,12-17H2,1-3H3,(H,33,40)
• InChIKey: VAGRBTRFQYEEJI-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 3195696) is 3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is COc1cccc(N2CCN(C(c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3CCc3ccccc3)CC2)c1.

What is the InChIKey of 3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The InChIKey is VAGRBTRFQYEEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O2/c1-22-18-25-20-28(32(40)33-29(25)19-23(22)2)30(31-34-35-36-39(31)13-12-24-8-5-4-6-9-24)38-16-14-37(15-17-38)26-10-7-11-27(21-26)41-3/h4-11,18-21,30H,12-17H2,1-3H3,(H,33,40).

What are the key properties of 3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 549.68 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(3-methoxyphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3195696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).