1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride

C36H37Cl2N7O5 — CID 45266042

IUPAC1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(C(=O)NC)c(COc3cccc4ccc(C)nc34)c2C(=O)NC)cn1.Cl.Cl
InChIInChI=1S/C36H35N7O5.2ClH/c1-22-10-13-24-7-5-9-30(33(24)42-22)48-21-27-26(34(45)37-2)14-16-29(32(27)36(47)39-4)43-18-6-8-25(43)20-41-31(44)17-12-23-11-15-28(40-19-23)35(46)38-3;;/h5-19H,20-21H2,1-4H3,(H,37,45)(H,38,46)(H,39,47)(H,41,44);2*1H/b17-12+;;
InChIKeyYCCNKEYQJFUUEG-CWQUOYFRSA-N
MW718.64 g/mol
LogP4.56
Rot. Bonds11

About 1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride

1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride (PubChem CID 45266042) has the molecular formula C36H37Cl2N7O5 and a molecular weight of 718.64 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

Compound Name1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride
PubChem CID45266042
Molecular FormulaC36H37Cl2N7O5
Molecular Weight718.64 g/mol
Exact Mass717.22
IUPAC Name1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(C(=O)NC)c(COc3cccc4ccc(C)nc34)c2C(=O)NC)cn1.Cl.Cl
InChIInChI=1S/C36H35N7O5.2ClH/c1-22-10-13-24-7-5-9-30(33(24)42-22)48-21-27-26(34(45)37-2)14-16-29(32(27)36(47)39-4)43-18-6-8-25(43)20-41-31(44)17-12-23-11-15-28(40-19-23)35(46)38-3;;/h5-19H,20-21H2,1-4H3,(H,37,45)(H,38,46)(H,39,47)(H,41,44);2*1H/b17-12+;;
InChIKeyYCCNKEYQJFUUEG-CWQUOYFRSA-N
XLogP4.56
TPSA156.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.64
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride?
The IUPAC name of 1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride (CID 45266042) is 1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride.
What is the SMILES notation for 1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride?
The canonical SMILES for 1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride is CNC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(C(=O)NC)c(COc3cccc4ccc(C)nc34)c2C(=O)NC)cn1.Cl.Cl.
What is the InChIKey of 1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride?
The InChIKey is YCCNKEYQJFUUEG-CWQUOYFRSA-N. The full InChI is InChI=1S/C36H35N7O5.2ClH/c1-22-10-13-24-7-5-9-30(33(24)42-22)48-21-27-26(34(45)37-2)14-16-29(32(27)36(47)39-4)43-18-6-8-25(43)20-41-31(44)17-12-23-11-15-28(40-19-23)35(46)38-3;;/h5-19H,20-21H2,1-4H3,(H,37,45)(H,38,46)(H,39,47)(H,41,44);2*1H/b17-12+;;.
What are the key properties of 1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride?
1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride has a molecular weight of 718.64 g/mol, XLogP of 4.56, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dimethyl-4-[2-[[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]pyrrol-1-yl]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 45266042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).