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

C37H35Cl3N6O4 — CID 10032883

IUPAC4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride
SMILESCc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl
InChIInChI=1S/C37H34Cl2N6O4.ClH/c1-23-20-31(44(2)3)27-6-5-7-32(36(27)42-23)49-22-28-29(38)13-14-30(35(28)39)45(4)34(47)21-41-33(46)15-10-24-8-11-25(12-9-24)37(48)43-26-16-18-40-19-17-26;/h5-20H,21-22H2,1-4H3,(H,41,46)(H,40,43,48);1H/b15-10+;
InChIKeyWLIPZEMRQZTSTJ-GYVLLFFHSA-N
MW734.08 g/mol
LogP7.36
Rot. Bonds11

About 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-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-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride (PubChem CID 10032883) has the molecular formula C37H35Cl3N6O4 and a molecular weight of 734.08 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-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-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride
PubChem CID10032883
Molecular FormulaC37H35Cl3N6O4
Molecular Weight734.08 g/mol
Exact Mass732.18
IUPAC Name4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride
SMILESCc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl
InChIInChI=1S/C37H34Cl2N6O4.ClH/c1-23-20-31(44(2)3)27-6-5-7-32(36(27)42-23)49-22-28-29(38)13-14-30(35(28)39)45(4)34(47)21-41-33(46)15-10-24-8-11-25(12-9-24)37(48)43-26-16-18-40-19-17-26;/h5-20H,21-22H2,1-4H3,(H,41,46)(H,40,43,48);1H/b15-10+;
InChIKeyWLIPZEMRQZTSTJ-GYVLLFFHSA-N
XLogP7.36
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.08
LogP ≤ 57.36
H-Bond Donors ≤ 52
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-3-[[4-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride (CID 10032883) is 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride is Cc1cc(N(C)C)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-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride?
The InChIKey is WLIPZEMRQZTSTJ-GYVLLFFHSA-N. The full InChI is InChI=1S/C37H34Cl2N6O4.ClH/c1-23-20-31(44(2)3)27-6-5-7-32(36(27)42-23)49-22-28-29(38)13-14-30(35(28)39)45(4)34(47)21-41-33(46)15-10-24-8-11-25(12-9-24)37(48)43-26-16-18-40-19-17-26;/h5-20H,21-22H2,1-4H3,(H,41,46)(H,40,43,48);1H/b15-10+;.
What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-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-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride has a molecular weight of 734.08 g/mol, XLogP of 7.36, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[2-[2,4-dichloro-3-[[4-(dimethylamino)-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride is sourced from PubChem (CID 10032883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).