4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride

C35H33Cl3N6O4 — CID 45260028

IUPAC4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride
SMILESCc1cc(-n2cccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl
InChIInChI=1S/C35H32Cl2N6O4.ClH/c1-22-19-29(43-18-6-17-39-43)25-7-5-8-30(34(25)40-22)47-21-26-27(36)14-15-28(33(26)37)42(4)32(45)20-38-31(44)16-11-23-9-12-24(13-10-23)35(46)41(2)3;/h5-19H,20-21H2,1-4H3,(H,38,44);1H/b16-11+;
InChIKeyUTFZUQDQGBRZML-YFMOEUEHSA-N
MW708.05 g/mol
LogP6.53
Rot. Bonds10

About 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride

4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride (PubChem CID 45260028) has the molecular formula C35H33Cl3N6O4 and a molecular weight of 708.05 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride
PubChem CID45260028
Molecular FormulaC35H33Cl3N6O4
Molecular Weight708.05 g/mol
Exact Mass706.16
IUPAC Name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride
SMILESCc1cc(-n2cccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl
InChIInChI=1S/C35H32Cl2N6O4.ClH/c1-22-19-29(43-18-6-17-39-43)25-7-5-8-30(34(25)40-22)47-21-26-27(36)14-15-28(33(26)37)42(4)32(45)20-38-31(44)16-11-23-9-12-24(13-10-23)35(46)41(2)3;/h5-19H,20-21H2,1-4H3,(H,38,44);1H/b16-11+;
InChIKeyUTFZUQDQGBRZML-YFMOEUEHSA-N
XLogP6.53
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.05
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride?
The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride (CID 45260028) is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride.
What is the SMILES notation for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride?
The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride is Cc1cc(-n2cccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl.
What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride?
The InChIKey is UTFZUQDQGBRZML-YFMOEUEHSA-N. The full InChI is InChI=1S/C35H32Cl2N6O4.ClH/c1-22-19-29(43-18-6-17-39-43)25-7-5-8-30(34(25)40-22)47-21-26-27(36)14-15-28(33(26)37)42(4)32(45)20-38-31(44)16-11-23-9-12-24(13-10-23)35(46)41(2)3;/h5-19H,20-21H2,1-4H3,(H,38,44);1H/b16-11+;.
What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride?
4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride has a molecular weight of 708.05 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-pyrazol-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 45260028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).