5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid

C33H34N2O7 — CID 59391614

About 5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid

5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid (PubChem CID 59391614) has the molecular formula C33H34N2O7 and a molecular weight of 570.64 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid
• PubChem CID: 59391614
• Molecular Formula: C33H34N2O7
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.24
• IUPAC Name: 5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H34N2O7/c1-6-20-18-33(20,31(39)42-32(2,3)4)35-29(36)24-14-22(15-25(24)30(37)38)41-28-17-26(19-10-8-7-9-11-19)34-27-16-21(40-5)12-13-23(27)28/h6-13,15-17,20,22,24H,1,14,18H2,2-5H3,(H,35,36)(H,37,38)/t20-,22?,24?,33-/m1/s1
• InChIKey: QAOVRPSNKJOIKS-BVUZKBNDSA-N
• XLogP: 5.09
• TPSA: 124.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	5.09
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 5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid?

The IUPAC name of 5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid (CID 59391614) is 5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid.

What is the SMILES notation for 5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid?

The canonical SMILES for 5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of 5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid?

The InChIKey is QAOVRPSNKJOIKS-BVUZKBNDSA-N. The full InChI is InChI=1S/C33H34N2O7/c1-6-20-18-33(20,31(39)42-32(2,3)4)35-29(36)24-14-22(15-25(24)30(37)38)41-28-17-26(19-10-8-7-9-11-19)34-27-16-21(40-5)12-13-23(27)28/h6-13,15-17,20,22,24H,1,14,18H2,2-5H3,(H,35,36)(H,37,38)/t20-,22?,24?,33-/m1/s1.

What are the key properties of 5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid?

5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid has a molecular weight of 570.64 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]carbamoyl]-3-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentene-1-carboxylic acid is sourced from PubChem (CID 59391614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).