tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C40H44ClN7O5 — CID 56644165

About tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 56644165) has the molecular formula C40H44ClN7O5 and a molecular weight of 738.29 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
• PubChem CID: 56644165
• Molecular Formula: C40H44ClN7O5
• Molecular Weight: 738.29 g/mol
• Exact Mass: 737.31
• IUPAC Name: tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CNC1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1
• InChI: InChI=1S/C40H44ClN7O5/c1-5-51-36-19-33-31(38(27(20-42)21-45-33)46-28-11-12-35(32(41)17-28)52-24-29-9-6-7-13-43-29)18-34(36)47-37(49)10-8-14-44-30-15-25-22-48(23-26(25)16-30)39(50)53-40(2,3)4/h6-13,17-19,21,25-26,30,44H,5,14-16,22-24H2,1-4H3,(H,45,46)(H,47,49)/b10-8+/t25-,26+,30?
• InChIKey: KTGPYSFMCKBPCB-GKHOZFSHSA-N
• XLogP: 7.61
• TPSA: 150.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.29
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The IUPAC name of tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 56644165) is tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

What is the SMILES notation for tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The canonical SMILES for tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CNC1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.

What is the InChIKey of tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

The InChIKey is KTGPYSFMCKBPCB-GKHOZFSHSA-N. The full InChI is InChI=1S/C40H44ClN7O5/c1-5-51-36-19-33-31(38(27(20-42)21-45-33)46-28-11-12-35(32(41)17-28)52-24-29-9-6-7-13-43-29)18-34(36)47-37(49)10-8-14-44-30-15-25-22-48(23-26(25)16-30)39(50)53-40(2,3)4/h6-13,17-19,21,25-26,30,44H,5,14-16,22-24H2,1-4H3,(H,45,46)(H,47,49)/b10-8+/t25-,26+,30?.

What are the key properties of tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?

tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 738.29 g/mol, XLogP of 7.61, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aS,6aR)-5-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 56644165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).