4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline

C46H50N5O8S- — CID 90100547

About 4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline

4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline (PubChem CID 90100547) has the molecular formula C46H50N5O8S- and a molecular weight of 833.00 g/mol. Its IUPAC name is 4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline.

Molecular Properties

• Compound Name: 4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
• PubChem CID: 90100547
• Molecular Formula: C46H50N5O8S-
• Molecular Weight: 833.00 g/mol
• Exact Mass: 832.34
• IUPAC Name: 4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
• SMILES: C=CC1CC1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)Cc1ccccc1)C(=O)N(C1CC1)S(=O)[O-]
• InChI: InChI=1S/C46H51N5O8S/c1-3-33-28-46(33,45(55)51(60(56)57)34-17-18-34)48-43(53)40-26-36(59-41-27-38(31-15-9-5-10-16-31)47-39-25-35(58-2)19-20-37(39)41)29-50(40)44(54)32(23-30-13-7-4-8-14-30)24-42(52)49-21-11-6-12-22-49/h3-5,7-10,13-16,19-20,25,27,32-34,36,40H,1,6,11-12,17-18,21-24,26,28-29H2,2H3,(H,48,53)(H,56,57)/p-1/t32-,33?,36-,40?,46?/m1/s1
• InChIKey: XKENEGDOYXIDDC-GATNBSKISA-M
• XLogP: 5.37
• TPSA: 161.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.00
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

The IUPAC name of 4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline (CID 90100547) is 4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline.

What is the SMILES notation for 4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

The canonical SMILES for 4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline is C=CC1CC1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)Cc1ccccc1)C(=O)N(C1CC1)S(=O)[O-].

What is the InChIKey of 4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

The InChIKey is XKENEGDOYXIDDC-GATNBSKISA-M. The full InChI is InChI=1S/C46H51N5O8S/c1-3-33-28-46(33,45(55)51(60(56)57)34-17-18-34)48-43(53)40-26-36(59-41-27-38(31-15-9-5-10-16-31)47-39-25-35(58-2)19-20-37(39)41)29-50(40)44(54)32(23-30-13-7-4-8-14-30)24-42(52)49-21-11-6-12-22-49/h3-5,7-10,13-16,19-20,25,27,32-34,36,40H,1,6,11-12,17-18,21-24,26,28-29H2,2H3,(H,48,53)(H,56,57)/p-1/t32-,33?,36-,40?,46?/m1/s1.

What are the key properties of 4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?

4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline has a molecular weight of 833.00 g/mol, XLogP of 5.37, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline is sourced from PubChem (CID 90100547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).