4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride

C38H32Cl3N7O4 — CID 45259992

IUPAC4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride
SMILESCc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl
InChIInChI=1S/C38H31Cl2N7O4.ClH/c1-24-20-32(47-19-18-42-23-47)28-4-3-5-33(37(28)44-24)51-22-29-30(39)11-12-31(36(29)40)46(2)35(49)21-43-34(48)13-8-25-6-9-26(10-7-25)38(50)45-27-14-16-41-17-15-27;/h3-20,23H,21-22H2,1-2H3,(H,43,48)(H,41,45,50);1H/b13-8+;
InChIKeyMPJXXENGJKFXAV-FNXZNAJJSA-N
MW757.08 g/mol
LogP7.48
Rot. Bonds11

About 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride

4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride (PubChem CID 45259992) has the molecular formula C38H32Cl3N7O4 and a molecular weight of 757.08 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride
PubChem CID45259992
Molecular FormulaC38H32Cl3N7O4
Molecular Weight757.08 g/mol
Exact Mass755.16
IUPAC Name4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride
SMILESCc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl
InChIInChI=1S/C38H31Cl2N7O4.ClH/c1-24-20-32(47-19-18-42-23-47)28-4-3-5-33(37(28)44-24)51-22-29-30(39)11-12-31(36(29)40)46(2)35(49)21-43-34(48)13-8-25-6-9-26(10-7-25)38(50)45-27-14-16-41-17-15-27;/h3-20,23H,21-22H2,1-2H3,(H,43,48)(H,41,45,50);1H/b13-8+;
InChIKeyMPJXXENGJKFXAV-FNXZNAJJSA-N
XLogP7.48
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.08
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride?
The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride (CID 45259992) is 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride.
What is the SMILES notation for 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride?
The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride is Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl.
What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride?
The InChIKey is MPJXXENGJKFXAV-FNXZNAJJSA-N. The full InChI is InChI=1S/C38H31Cl2N7O4.ClH/c1-24-20-32(47-19-18-42-23-47)28-4-3-5-33(37(28)44-24)51-22-29-30(39)11-12-31(36(29)40)46(2)35(49)21-43-34(48)13-8-25-6-9-26(10-7-25)38(50)45-27-14-16-41-17-15-27;/h3-20,23H,21-22H2,1-2H3,(H,43,48)(H,41,45,50);1H/b13-8+;.
What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride?
4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride has a molecular weight of 757.08 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[2-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride is sourced from PubChem (CID 45259992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).