1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C40H48N4O6 — CID 68771449

About 1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 68771449) has the molecular formula C40H48N4O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is 1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 68771449
• Molecular Formula: C40H48N4O6
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.36
• IUPAC Name: 1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(C1CCCCC1)N1CCCCC1)C(=O)O
• InChI: InChI=1S/C40H48N4O6/c1-3-28-24-40(28,39(47)48)42-37(45)34-22-30(25-44(34)38(46)36(27-15-9-5-10-16-27)43-19-11-6-12-20-43)50-35-23-32(26-13-7-4-8-14-26)41-33-21-29(49-2)17-18-31(33)35/h3-4,7-8,13-14,17-18,21,23,27-28,30,34,36H,1,5-6,9-12,15-16,19-20,22,24-25H2,2H3,(H,42,45)(H,47,48)/t28?,30-,34+,36?,40?/m1/s1
• InChIKey: ORBBEVWYALGREZ-VHZYVEPRSA-N
• XLogP: 5.84
• TPSA: 121.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 68771449) is 1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(C1CCCCC1)N1CCCCC1)C(=O)O.

What is the InChIKey of 1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is ORBBEVWYALGREZ-VHZYVEPRSA-N. The full InChI is InChI=1S/C40H48N4O6/c1-3-28-24-40(28,39(47)48)42-37(45)34-22-30(25-44(34)38(46)36(27-15-9-5-10-16-27)43-19-11-6-12-20-43)50-35-23-32(26-13-7-4-8-14-26)41-33-21-29(49-2)17-18-31(33)35/h3-4,7-8,13-14,17-18,21,23,27-28,30,34,36H,1,5-6,9-12,15-16,19-20,22,24-25H2,2H3,(H,42,45)(H,47,48)/t28?,30-,34+,36?,40?/m1/s1.

What are the key properties of 1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 680.85 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 68771449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).