3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

C29H35N7O3 — CID 3183307

About 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 3183307) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 3183307
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C29H35N7O3/c1-19-6-7-20(2)26(15-19)34-10-12-35(13-11-34)27(28-31-32-33-36(28)18-23-5-4-14-39-23)24-16-21-8-9-22(38-3)17-25(21)30-29(24)37/h6-9,15-17,23,27H,4-5,10-14,18H2,1-3H3,(H,30,37)
• InChIKey: QYLQWILLNSKGJU-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 101.40 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	529.65
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 3183307) is 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is QYLQWILLNSKGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-19-6-7-20(2)26(15-19)34-10-12-35(13-11-34)27(28-31-32-33-36(28)18-23-5-4-14-39-23)24-16-21-8-9-22(38-3)17-25(21)30-29(24)37/h6-9,15-17,23,27H,4-5,10-14,18H2,1-3H3,(H,30,37).

What are the key properties of 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 529.65 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3183307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).