3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one

C28H39N7O3 — CID 1160133

About 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one

3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 1160133) has the molecular formula C28H39N7O3 and a molecular weight of 521.67 g/mol. Its IUPAC name is 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
• PubChem CID: 1160133
• Molecular Formula: C28H39N7O3
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.31
• IUPAC Name: 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1
• InChI: InChI=1S/C28H39N7O3/c1-2-37-22-10-11-25-20(17-22)18-24(28(36)29-25)26(27-30-31-32-35(27)19-23-9-6-16-38-23)34-14-12-33(13-15-34)21-7-4-3-5-8-21/h10-11,17-18,21,23,26H,2-9,12-16,19H2,1H3,(H,29,36)/t23-,26+/m1/s1
• InChIKey: IMFNOLSUHHGEJP-BVAGGSTKSA-N
• XLogP: 3.13
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one (CID 1160133) is 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(C4CCCCC4)CC3)cc2c1.

What is the InChIKey of 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?

The InChIKey is IMFNOLSUHHGEJP-BVAGGSTKSA-N. The full InChI is InChI=1S/C28H39N7O3/c1-2-37-22-10-11-25-20(17-22)18-24(28(36)29-25)26(27-30-31-32-35(27)19-23-9-6-16-38-23)34-14-12-33(13-15-34)21-7-4-3-5-8-21/h10-11,17-18,21,23,26H,2-9,12-16,19H2,1H3,(H,29,36)/t23-,26+/m1/s1.

What are the key properties of 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one?

3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 521.67 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(4-cyclohexylpiperazin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).