[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide

C35H35BrClN9O5 — CID 87169441

About [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide

[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide (PubChem CID 87169441) has the molecular formula C35H35BrClN9O5 and a molecular weight of 777.08 g/mol. Its IUPAC name is [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide.

Molecular Properties

• Compound Name: [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide
• PubChem CID: 87169441
• Molecular Formula: C35H35BrClN9O5
• Molecular Weight: 777.08 g/mol
• Exact Mass: 775.16
• IUPAC Name: [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/C[N+](C)(C)Cc1c([N+](=O)[O-])ncn1C.[Br-]
• InChI: InChI=1S/C35H34ClN9O5.BrH/c1-5-49-32-17-28-26(16-29(32)42-33(46)10-8-14-45(3,4)20-30-35(44(47)48)40-22-43(30)2)34(23(18-37)19-39-28)41-24-11-12-31(27(36)15-24)50-21-25-9-6-7-13-38-25;/h6-13,15-17,19,22H,5,14,20-21H2,1-4H3,(H-,39,41,42,46);1H/b10-8+
• InChIKey: IXKPVWYWAJUBFE-VRTOBVRTSA-N
• XLogP: 3.29
• TPSA: 170.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.08
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide?

The IUPAC name of [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide (CID 87169441) is [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide.

What is the SMILES notation for [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide?

The canonical SMILES for [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/C[N+](C)(C)Cc1c([N+](=O)[O-])ncn1C.[Br-].

What is the InChIKey of [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide?

The InChIKey is IXKPVWYWAJUBFE-VRTOBVRTSA-N. The full InChI is InChI=1S/C35H34ClN9O5.BrH/c1-5-49-32-17-28-26(16-29(32)42-33(46)10-8-14-45(3,4)20-30-35(44(47)48)40-22-43(30)2)34(23(18-37)19-39-28)41-24-11-12-31(27(36)15-24)50-21-25-9-6-7-13-38-25;/h6-13,15-17,19,22H,5,14,20-21H2,1-4H3,(H-,39,41,42,46);1H/b10-8+;.

What are the key properties of [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide?

[(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide has a molecular weight of 777.08 g/mol, XLogP of 3.29, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide is sourced from PubChem (CID 87169441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).