(E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide

C34H34ClN5O4 — CID 146255830

About (E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 146255830) has the molecular formula C34H34ClN5O4 and a molecular weight of 612.13 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 146255830
• Molecular Formula: C34H34ClN5O4
• Molecular Weight: 612.13 g/mol
• Exact Mass: 611.23
• IUPAC Name: (E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide
• SMILES: Cc1cccc(COc2ccc(Nc3c(C#N)cnc4c(NC(=O)/C=C/CN(C)C)c(OC5CCOC5)ccc34)cc2Cl)c1
• InChI: InChI=1S/C34H34ClN5O4/c1-22-6-4-7-23(16-22)20-43-29-11-9-25(17-28(29)35)38-32-24(18-36)19-37-33-27(32)10-12-30(44-26-13-15-42-21-26)34(33)39-31(41)8-5-14-40(2)3/h4-12,16-17,19,26H,13-15,20-21H2,1-3H3,(H,37,38)(H,39,41)/b8-5+
• InChIKey: AULBDMPNKXXECS-VMPITWQZSA-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 (E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide (CID 146255830) is (E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide is Cc1cccc(COc2ccc(Nc3c(C#N)cnc4c(NC(=O)/C=C/CN(C)C)c(OC5CCOC5)ccc34)cc2Cl)c1.

What is the InChIKey of (E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is AULBDMPNKXXECS-VMPITWQZSA-N. The full InChI is InChI=1S/C34H34ClN5O4/c1-22-6-4-7-23(16-22)20-43-29-11-9-25(17-28(29)35)38-32-24(18-36)19-37-33-27(32)10-12-30(44-26-13-15-42-21-26)34(33)39-31(41)8-5-14-40(2)3/h4-12,16-17,19,26H,13-15,20-21H2,1-3H3,(H,37,38)(H,39,41)/b8-5+.

What are the key properties of (E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-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 (E)-N-[4-[3-chloro-4-[(3-methylphenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146255830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).