3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one

C28H33N7O3 — CID 3176634

About 3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one

3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 3176634) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 3176634
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1
• InChI: InChI=1S/C28H33N7O3/c1-2-19-10-11-23-20(17-19)18-22(27(36)29-23)25(26-30-31-32-35(26)21-7-4-3-5-8-21)33-12-14-34(15-13-33)28(37)24-9-6-16-38-24/h6,9-11,16-18,21,25H,2-5,7-8,12-15H2,1H3,(H,29,36)
• InChIKey: LTYNXIDFVZBGPZ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 113.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one (CID 3176634) is 3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(C(=O)c4ccco4)CC3)cc2c1.

What is the InChIKey of 3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is LTYNXIDFVZBGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-2-19-10-11-23-20(17-19)18-22(27(36)29-23)25(26-30-31-32-35(26)21-7-4-3-5-8-21)33-12-14-34(15-13-33)28(37)24-9-6-16-38-24/h6,9-11,16-18,21,25H,2-5,7-8,12-15H2,1H3,(H,29,36).

What are the key properties of 3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 515.62 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 3176634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).