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

C29H31N7O3 — CID 3195752

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

3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 3195752) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 3195752
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: 3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: COc1cccc(N2CCN(C(c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3Cc3ccco3)CC2)c1
• InChI: InChI=1S/C29H31N7O3/c1-19-14-21-16-25(29(37)30-26(21)15-20(19)2)27(28-31-32-33-36(28)18-24-8-5-13-39-24)35-11-9-34(10-12-35)22-6-4-7-23(17-22)38-3/h4-8,13-17,27H,9-12,18H2,1-3H3,(H,30,37)
• InChIKey: CMOKZGPITLBOJR-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 105.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 3195752) is 3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is COc1cccc(N2CCN(C(c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3Cc3ccco3)CC2)c1.

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

The InChIKey is CMOKZGPITLBOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-19-14-21-16-25(29(37)30-26(21)15-20(19)2)27(28-31-32-33-36(28)18-24-8-5-13-39-24)35-11-9-34(10-12-35)22-6-4-7-23(17-22)38-3/h4-8,13-17,27H,9-12,18H2,1-3H3,(H,30,37).

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

3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 525.61 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3195752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).