3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one

C30H37N7O3 — CID 3183406

About 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 3183406) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
• PubChem CID: 3183406
• Molecular Formula: C30H37N7O3
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.30
• IUPAC Name: 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1
• InChI: InChI=1S/C30H37N7O3/c1-4-39-23-9-10-26-22(17-23)18-25(30(38)31-26)28(29-32-33-34-37(29)19-24-6-5-15-40-24)36-13-11-35(12-14-36)27-16-20(2)7-8-21(27)3/h7-10,16-18,24,28H,4-6,11-15,19H2,1-3H3,(H,31,38)
• InChIKey: IERQTCMRQZGBAQ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	3.62
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]-6-ethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one (CID 3183406) is 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-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]-6-ethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1.

What is the InChIKey of 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?

The InChIKey is IERQTCMRQZGBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-4-39-23-9-10-26-22(17-23)18-25(30(38)31-26)28(29-32-33-34-37(29)19-24-6-5-15-40-24)36-13-11-35(12-14-36)27-16-20(2)7-8-21(27)3/h7-10,16-18,24,28H,4-6,11-15,19H2,1-3H3,(H,31,38).

What are the key properties of 3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?

3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 543.67 g/mol, XLogP of 3.62, 8 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]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 3183406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).