4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride

C40H43ClN6O5 — CID 45263818

IUPAC4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride
SMILESCc1ccc2cccc(OCc3c(C(=O)N(C)C)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3C(=O)N(C)C)c2n1.Cl
InChIInChI=1S/C40H42N6O5.ClH/c1-26-13-17-28-10-8-12-34(37(28)42-26)51-25-32-31(39(49)44(4)5)20-21-33(36(32)40(50)45(6)7)46-23-9-11-30(46)24-41-35(47)22-16-27-14-18-29(19-15-27)38(48)43(2)3;/h8-23H,24-25H2,1-7H3,(H,41,47);1H/b22-16+;
InChIKeyPEDSELZLNJQSIS-YHLMHSEJSA-N
MW723.27 g/mol
LogP5.77
Rot. Bonds11

About 4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride

4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride (PubChem CID 45263818) has the molecular formula C40H43ClN6O5 and a molecular weight of 723.27 g/mol. Its IUPAC name is 4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride
PubChem CID45263818
Molecular FormulaC40H43ClN6O5
Molecular Weight723.27 g/mol
Exact Mass722.30
IUPAC Name4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride
SMILESCc1ccc2cccc(OCc3c(C(=O)N(C)C)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3C(=O)N(C)C)c2n1.Cl
InChIInChI=1S/C40H42N6O5.ClH/c1-26-13-17-28-10-8-12-34(37(28)42-26)51-25-32-31(39(49)44(4)5)20-21-33(36(32)40(50)45(6)7)46-23-9-11-30(46)24-41-35(47)22-16-27-14-18-29(19-15-27)38(48)43(2)3;/h8-23H,24-25H2,1-7H3,(H,41,47);1H/b22-16+;
InChIKeyPEDSELZLNJQSIS-YHLMHSEJSA-N
XLogP5.77
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.27
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride?
The IUPAC name of 4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride (CID 45263818) is 4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride.
What is the SMILES notation for 4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride?
The canonical SMILES for 4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride is Cc1ccc2cccc(OCc3c(C(=O)N(C)C)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3C(=O)N(C)C)c2n1.Cl.
What is the InChIKey of 4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride?
The InChIKey is PEDSELZLNJQSIS-YHLMHSEJSA-N. The full InChI is InChI=1S/C40H42N6O5.ClH/c1-26-13-17-28-10-8-12-34(37(28)42-26)51-25-32-31(39(49)44(4)5)20-21-33(36(32)40(50)45(6)7)46-23-9-11-30(46)24-41-35(47)22-16-27-14-18-29(19-15-27)38(48)43(2)3;/h8-23H,24-25H2,1-7H3,(H,41,47);1H/b22-16+;.
What are the key properties of 4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride?
4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride has a molecular weight of 723.27 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[[(E)-3-[4-(dimethylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-1-N,1-N,3-N,3-N-tetramethyl-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;hydrochloride is sourced from PubChem (CID 45263818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).