4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline

C46H52ClN5O8S — CID 90099933

About 4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline

4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline (PubChem CID 90099933) has the molecular formula C46H52ClN5O8S and a molecular weight of 870.47 g/mol. Its IUPAC name is 4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline.

Molecular Properties

• Compound Name: 4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
• PubChem CID: 90099933
• Molecular Formula: C46H52ClN5O8S
• Molecular Weight: 870.47 g/mol
• Exact Mass: 869.32
• IUPAC Name: 4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)N(c1ccc(Cl)cc1)S(=O)O
• InChI: InChI=1S/C46H52ClN5O8S/c1-6-30-27-46(30,44(56)52(61(57)58)32-17-15-31(47)16-18-32)49-42(54)39-24-34(28-51(39)43(55)36(45(2,3)4)25-41(53)50-21-11-8-12-22-50)60-40-26-37(29-13-9-7-10-14-29)48-38-23-33(59-5)19-20-35(38)40/h6-7,9-10,13-20,23,26,30,34,36,39H,1,8,11-12,21-22,24-25,27-28H2,2-5H3,(H,49,54)(H,57,58)/t30-,34-,36-,39+,46-/m1/s1
• InChIKey: QWUGWTFQMVBLNM-LYEUUVMLSA-N
• XLogP: 7.21
• TPSA: 158.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.47
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

The IUPAC name of 4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline (CID 90099933) is 4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline.

What is the SMILES notation for 4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

The canonical SMILES for 4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)N(c1ccc(Cl)cc1)S(=O)O.

What is the InChIKey of 4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

The InChIKey is QWUGWTFQMVBLNM-LYEUUVMLSA-N. The full InChI is InChI=1S/C46H52ClN5O8S/c1-6-30-27-46(30,44(56)52(61(57)58)32-17-15-31(47)16-18-32)49-42(54)39-24-34(28-51(39)43(55)36(45(2,3)4)25-41(53)50-21-11-8-12-22-50)60-40-26-37(29-13-9-7-10-14-29)48-38-23-33(59-5)19-20-35(38)40/h6-7,9-10,13-20,23,26,30,34,36,39H,1,8,11-12,21-22,24-25,27-28H2,2-5H3,(H,49,54)(H,57,58)/t30-,34-,36-,39+,46-/m1/s1.

What are the key properties of 4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline has a molecular weight of 870.47 g/mol, XLogP of 7.21, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline is sourced from PubChem (CID 90099933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).