ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate

C29H34N6O4 — CID 25411198

About ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate

ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate (PubChem CID 25411198) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate
• PubChem CID: 25411198
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN([C@@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2CCc2ccccc2)CC1
• InChI: InChI=1S/C29H34N6O4/c1-3-38-23-10-11-25-22(18-23)19-24(28(36)30-25)26(34-15-13-21(14-16-34)29(37)39-4-2)27-31-32-33-35(27)17-12-20-8-6-5-7-9-20/h5-11,18-19,21,26H,3-4,12-17H2,1-2H3,(H,30,36)/t26-/m0/s1
• InChIKey: YZCWXLSWZUKNRU-SANMLTNESA-N
• XLogP: 3.52
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate (CID 25411198) is ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN([C@@H](c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2CCc2ccccc2)CC1.

What is the InChIKey of ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate?

The InChIKey is YZCWXLSWZUKNRU-SANMLTNESA-N. The full InChI is InChI=1S/C29H34N6O4/c1-3-38-23-10-11-25-22(18-23)19-24(28(36)30-25)26(34-15-13-21(14-16-34)29(37)39-4-2)27-31-32-33-35(27)17-12-20-8-6-5-7-9-20/h5-11,18-19,21,26H,3-4,12-17H2,1-2H3,(H,30,36)/t26-/m0/s1.

What are the key properties of ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate?

ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(S)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 25411198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).