1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

C38H49N5O8S2 — CID 91218061

About 1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 91218061) has the molecular formula C38H49N5O8S2 and a molecular weight of 767.97 g/mol. Its IUPAC name is 1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 91218061
• Molecular Formula: C38H49N5O8S2
• Molecular Weight: 767.97 g/mol
• Exact Mass: 767.30
• IUPAC Name: 1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• SMILES: COc1ccc2c(OC3CC(C(N)=O)N(C(=O)C(C)COCCCC=CC4CC4C(=O)NS(=O)(=O)C4CC4)C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C38H49N5O8S2/c1-21(2)30-20-52-37(41-30)29-17-33(27-12-13-32(49-5)23(4)34(27)40-29)51-25-16-31(35(39)44)43(18-25)38(46)22(3)19-50-14-8-6-7-9-24-15-28(24)36(45)42-53(47,48)26-10-11-26/h7,9,12-13,17,20-22,24-26,28,31H,6,8,10-11,14-16,18-19H2,1-5H3,(H2,39,44)(H,42,45)
• InChIKey: BRJIACNMLQINSD-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 180.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.97
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The IUPAC name of 1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 91218061) is 1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is COc1ccc2c(OC3CC(C(N)=O)N(C(=O)C(C)COCCCC=CC4CC4C(=O)NS(=O)(=O)C4CC4)C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of 1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is BRJIACNMLQINSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O8S2/c1-21(2)30-20-52-37(41-30)29-17-33(27-12-13-32(49-5)23(4)34(27)40-29)51-25-16-31(35(39)44)43(18-25)38(46)22(3)19-50-14-8-6-7-9-24-15-28(24)36(45)42-53(47,48)26-10-11-26/h7,9,12-13,17,20-22,24-26,28,31H,6,8,10-11,14-16,18-19H2,1-5H3,(H2,39,44)(H,42,45).

What are the key properties of 1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 767.97 g/mol, XLogP of 4.87, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]pent-4-enoxy]-2-methylpropanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 91218061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).