tert-butyl 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate

C35H37ClN6O5 — CID 143337942

About tert-butyl 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate

tert-butyl 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate (PubChem CID 143337942) has the molecular formula C35H37ClN6O5 and a molecular weight of 657.17 g/mol. Its IUPAC name is tert-butyl 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
• PubChem CID: 143337942
• Molecular Formula: C35H37ClN6O5
• Molecular Weight: 657.17 g/mol
• Exact Mass: 656.25
• IUPAC Name: tert-butyl 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H37ClN6O5/c1-6-45-31-18-28-26(17-29(31)41-32(43)11-9-15-42(5)21-33(44)47-35(2,3)4)34(23(19-37)20-39-28)40-24-12-13-30(27(36)16-24)46-22-25-10-7-8-14-38-25/h7-14,16-18,20H,6,15,21-22H2,1-5H3,(H,39,40)(H,41,43)/b11-9+
• InChIKey: JXGKVKHOXQVIGK-PKNBQFBNSA-N
• XLogP: 6.64
• TPSA: 138.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.17
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
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 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

The IUPAC name of tert-butyl 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate (CID 143337942) is tert-butyl 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate.

What is the SMILES notation for tert-butyl 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

The canonical SMILES for tert-butyl 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

The InChIKey is JXGKVKHOXQVIGK-PKNBQFBNSA-N. The full InChI is InChI=1S/C35H37ClN6O5/c1-6-45-31-18-28-26(17-29(31)41-32(43)11-9-15-42(5)21-33(44)47-35(2,3)4)34(23(19-37)20-39-28)40-24-12-13-30(27(36)16-24)46-22-25-10-7-8-14-38-25/h7-14,16-18,20H,6,15,21-22H2,1-5H3,(H,39,40)(H,41,43)/b11-9+.

What are the key properties of tert-butyl 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate?

tert-butyl 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate has a molecular weight of 657.17 g/mol, XLogP of 6.64, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate is sourced from PubChem (CID 143337942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).