N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide

C39H36Cl2N6O5 — CID 11468276

About N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide

N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide (PubChem CID 11468276) has the molecular formula C39H36Cl2N6O5 and a molecular weight of 739.66 g/mol. Its IUPAC name is N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide
• PubChem CID: 11468276
• Molecular Formula: C39H36Cl2N6O5
• Molecular Weight: 739.66 g/mol
• Exact Mass: 738.21
• IUPAC Name: N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide
• SMILES: Cc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)cc4)c3Cl)c2n1
• InChI: InChI=1S/C39H36Cl2N6O5/c1-25-22-33(47-18-20-51-21-19-47)29-4-3-5-34(38(29)44-25)52-24-30-31(40)11-12-32(37(30)41)46(2)36(49)23-43-35(48)13-8-26-6-9-28(10-7-26)45-39(50)27-14-16-42-17-15-27/h3-17,22H,18-21,23-24H2,1-2H3,(H,43,48)(H,45,50)/b13-8+
• InChIKey: GVOWZJBFPFGPFG-MDWZMJQESA-N
• XLogP: 6.71
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.66
LogP ≤ 5	6.71
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-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide?

The IUPAC name of N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide (CID 11468276) is N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide?

The canonical SMILES for N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide is Cc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)cc4)c3Cl)c2n1.

What is the InChIKey of N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide?

The InChIKey is GVOWZJBFPFGPFG-MDWZMJQESA-N. The full InChI is InChI=1S/C39H36Cl2N6O5/c1-25-22-33(47-18-20-51-21-19-47)29-4-3-5-34(38(29)44-25)52-24-30-31(40)11-12-32(37(30)41)46(2)36(49)23-43-35(48)13-8-26-6-9-28(10-7-26)45-39(50)27-14-16-42-17-15-27/h3-17,22H,18-21,23-24H2,1-2H3,(H,43,48)(H,45,50)/b13-8+.

What are the key properties of N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide?

N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide has a molecular weight of 739.66 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 11468276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).