N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C33H31Cl2N5O4 — CID 123316787

About N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 123316787) has the molecular formula C33H31Cl2N5O4 and a molecular weight of 632.55 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 123316787
• Molecular Formula: C33H31Cl2N5O4
• Molecular Weight: 632.55 g/mol
• Exact Mass: 631.18
• IUPAC Name: N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)c(C#N)cnc2cc1O[C@H]1CCOC1
• InChI: InChI=1S/C33H31Cl2N5O4/c1-40(2)11-4-7-32(41)39-29-15-26-28(16-31(29)44-25-10-12-42-20-25)37-18-22(17-36)33(26)38-24-8-9-30(27(35)14-24)43-19-21-5-3-6-23(34)13-21/h3-9,13-16,18,25H,10-12,19-20H2,1-2H3,(H,37,38)(H,39,41)/t25-/m0/s1
• InChIKey: FEUZHTDLXRRROE-VWLOTQADSA-N
• XLogP: 6.96
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.55
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 123316787) is N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)c(C#N)cnc2cc1O[C@H]1CCOC1.

What is the InChIKey of N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is FEUZHTDLXRRROE-VWLOTQADSA-N. The full InChI is InChI=1S/C33H31Cl2N5O4/c1-40(2)11-4-7-32(41)39-29-15-26-28(16-31(29)44-25-10-12-42-20-25)37-18-22(17-36)33(26)38-24-8-9-30(27(35)14-24)43-19-21-5-3-6-23(34)13-21/h3-9,13-16,18,25H,10-12,19-20H2,1-2H3,(H,37,38)(H,39,41)/t25-/m0/s1.

What are the key properties of N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 632.55 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 123316787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).