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

C34H34ClN5O4 — CID 123809351

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

N-[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 123809351) has the molecular formula C34H34ClN5O4 and a molecular weight of 612.13 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(2-methylphenyl)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-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 123809351
• Molecular Formula: C34H34ClN5O4
• Molecular Weight: 612.13 g/mol
• Exact Mass: 611.23
• IUPAC Name: N-[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: Cc1ccccc1COc1ccc(Nc2c(C#N)cnc3cc(O[C@H]4CCOC4)c(NC(=O)C=CCN(C)C)cc23)cc1Cl
• InChI: InChI=1S/C34H34ClN5O4/c1-22-7-4-5-8-23(22)20-43-31-11-10-25(15-28(31)35)38-34-24(18-36)19-37-29-17-32(44-26-12-14-42-21-26)30(16-27(29)34)39-33(41)9-6-13-40(2)3/h4-11,15-17,19,26H,12-14,20-21H2,1-3H3,(H,37,38)(H,39,41)/t26-/m0/s1
• InChIKey: MFXMJDQGUDBLMB-SANMLTNESA-N
• XLogP: 6.61
• 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	612.13
LogP ≤ 5	6.61
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-[(2-methylphenyl)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-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 123809351) is N-[4-[3-chloro-4-[(2-methylphenyl)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-[(2-methylphenyl)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-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is Cc1ccccc1COc1ccc(Nc2c(C#N)cnc3cc(O[C@H]4CCOC4)c(NC(=O)C=CCN(C)C)cc23)cc1Cl.

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

The InChIKey is MFXMJDQGUDBLMB-SANMLTNESA-N. The full InChI is InChI=1S/C34H34ClN5O4/c1-22-7-4-5-8-23(22)20-43-31-11-10-25(15-28(31)35)38-34-24(18-36)19-37-29-17-32(44-26-12-14-42-21-26)30(16-27(29)34)39-33(41)9-6-13-40(2)3/h4-11,15-17,19,26H,12-14,20-21H2,1-3H3,(H,37,38)(H,39,41)/t26-/m0/s1.

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

N-[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 612.13 g/mol, XLogP of 6.61, 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-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 123809351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).