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

C34H37Cl2N7O6 — CID 45265121

IUPAC1-N,3-N-dimethyl-4-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C(=O)NC)c(COc3cccc4ccc(C)nc34)c2C(=O)NC)cn1.Cl.Cl
InChIInChI=1S/C34H35N7O6.2ClH/c1-20-9-12-22-7-6-8-27(31(22)40-20)47-19-24-23(32(44)35-2)13-15-26(30(24)34(46)37-4)41(5)29(43)18-39-28(42)16-11-21-10-14-25(38-17-21)33(45)36-3;;/h6-17H,18-19H2,1-5H3,(H,35,44)(H,36,45)(H,37,46)(H,39,42);2*1H/b16-11+;;
InChIKeyRNVQIXPNRNDWIN-RPVSWQTKSA-N
MW710.62 g/mol
LogP3.23
Rot. Bonds11

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

1-N,3-N-dimethyl-4-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride (PubChem CID 45265121) has the molecular formula C34H37Cl2N7O6 and a molecular weight of 710.62 g/mol. Its IUPAC name is 1-N,3-N-dimethyl-4-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

Compound Name1-N,3-N-dimethyl-4-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride
PubChem CID45265121
Molecular FormulaC34H37Cl2N7O6
Molecular Weight710.62 g/mol
Exact Mass709.22
IUPAC Name1-N,3-N-dimethyl-4-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C(=O)NC)c(COc3cccc4ccc(C)nc34)c2C(=O)NC)cn1.Cl.Cl
InChIInChI=1S/C34H35N7O6.2ClH/c1-20-9-12-22-7-6-8-27(31(22)40-20)47-19-24-23(32(44)35-2)13-15-26(30(24)34(46)37-4)41(5)29(43)18-39-28(42)16-11-21-10-14-25(38-17-21)33(45)36-3;;/h6-17H,18-19H2,1-5H3,(H,35,44)(H,36,45)(H,37,46)(H,39,42);2*1H/b16-11+;;
InChIKeyRNVQIXPNRNDWIN-RPVSWQTKSA-N
XLogP3.23
TPSA171.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.62
LogP ≤ 53.23
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-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-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-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride?
The IUPAC name of 1-N,3-N-dimethyl-4-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride (CID 45265121) is 1-N,3-N-dimethyl-4-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride.
What is the SMILES notation for 1-N,3-N-dimethyl-4-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride?
The canonical SMILES for 1-N,3-N-dimethyl-4-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)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-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride?
The InChIKey is RNVQIXPNRNDWIN-RPVSWQTKSA-N. The full InChI is InChI=1S/C34H35N7O6.2ClH/c1-20-9-12-22-7-6-8-27(31(22)40-20)47-19-24-23(32(44)35-2)13-15-26(30(24)34(46)37-4)41(5)29(43)18-39-28(42)16-11-21-10-14-25(38-17-21)33(45)36-3;;/h6-17H,18-19H2,1-5H3,(H,35,44)(H,36,45)(H,37,46)(H,39,42);2*1H/b16-11+;;.
What are the key properties of 1-N,3-N-dimethyl-4-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride?
1-N,3-N-dimethyl-4-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride has a molecular weight of 710.62 g/mol, XLogP of 3.23, 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-[methyl-[2-[[(E)-3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoyl]amino]acetyl]amino]-2-[(2-methylquinolin-8-yl)oxymethyl]benzene-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 45265121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).