ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C45H55N5O7S — CID 66871827

About ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 66871827) has the molecular formula C45H55N5O7S and a molecular weight of 810.03 g/mol. Its IUPAC name is ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 66871827
• Molecular Formula: C45H55N5O7S
• Molecular Weight: 810.03 g/mol
• Exact Mass: 809.38
• IUPAC Name: ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3cc(OC)ccc23)CC1C(=O)NC1(C(=O)OCC)CC1C=C
• InChI: InChI=1S/C45H55N5O7S/c1-8-11-12-13-14-21-49(26-30-15-17-32(54-6)18-16-30)44(53)50-27-34(23-39(50)41(51)48-45(25-31(45)9-2)43(52)56-10-3)57-40-24-37(42-47-38(28-58-42)29(4)5)46-36-22-33(55-7)19-20-35(36)40/h8-9,15-20,22,24,28-29,31,34,39H,1-2,10-14,21,23,25-27H2,3-7H3,(H,48,51)
• InChIKey: XDZUXEPQCQGLBY-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 132.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.03
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 66871827) is ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3cc(OC)ccc23)CC1C(=O)NC1(C(=O)OCC)CC1C=C.

What is the InChIKey of ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is XDZUXEPQCQGLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N5O7S/c1-8-11-12-13-14-21-49(26-30-15-17-32(54-6)18-16-30)44(53)50-27-34(23-39(50)41(51)48-45(25-31(45)9-2)43(52)56-10-3)57-40-24-37(42-47-38(28-58-42)29(4)5)46-36-22-33(55-7)19-20-35(36)40/h8-9,15-20,22,24,28-29,31,34,39H,1-2,10-14,21,23,25-27H2,3-7H3,(H,48,51).

What are the key properties of ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 810.03 g/mol, XLogP of 8.31, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-ethenyl-1-[[1-[hept-6-enyl-[(4-methoxyphenyl)methyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 66871827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).