N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide

C36H46N4O5S — CID 91010683

About N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide

N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide (PubChem CID 91010683) has the molecular formula C36H46N4O5S and a molecular weight of 646.85 g/mol. Its IUPAC name is N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 91010683
• Molecular Formula: C36H46N4O5S
• Molecular Weight: 646.85 g/mol
• Exact Mass: 646.32
• IUPAC Name: N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide
• SMILES: C=CCCCOC(C)C(=O)N1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CC1C(=O)NC1(C)CC1C=C
• InChI: InChI=1S/C36H46N4O5S/c1-9-11-12-15-44-23(6)35(42)40-19-25(16-29(40)33(41)39-36(7)18-24(36)10-2)45-31-17-27(34-38-28(20-46-34)21(3)4)37-32-22(5)30(43-8)14-13-26(31)32/h9-10,13-14,17,20-21,23-25,29H,1-2,11-12,15-16,18-19H2,3-8H3,(H,39,41)
• InChIKey: AGSJCDBYQFPQLZ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.85
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide (CID 91010683) is N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide is C=CCCCOC(C)C(=O)N1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CC1C(=O)NC1(C)CC1C=C.

What is the InChIKey of N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide?

The InChIKey is AGSJCDBYQFPQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O5S/c1-9-11-12-15-44-23(6)35(42)40-19-25(16-29(40)33(41)39-36(7)18-24(36)10-2)45-31-17-27(34-38-28(20-46-34)21(3)4)37-32-22(5)30(43-8)14-13-26(31)32/h9-10,13-14,17,20-21,23-25,29H,1-2,11-12,15-16,18-19H2,3-8H3,(H,39,41).

What are the key properties of N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide?

N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 646.85 g/mol, XLogP of 6.60, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethenyl-1-methylcyclopropyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-(2-pent-4-enoxypropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91010683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).