(E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride

C36H37Cl2N7O5 — CID 45265286

IUPAC(E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(NC(C)=O)c(COc3cccc4ccc(C)nc34)c2NC(C)=O)cn1.Cl.Cl
InChIInChI=1S/C36H35N7O5.2ClH/c1-22-10-13-27-7-5-9-32(35(27)39-22)48-21-29-30(40-23(2)44)14-15-31(36(29)42-25(4)46)43-18-6-8-28(43)20-38-34(47)17-12-26-11-16-33(37-19-26)41-24(3)45;;/h5-19H,20-21H2,1-4H3,(H,38,47)(H,40,44)(H,42,46)(H,37,41,45);2*1H/b17-12+;;
InChIKeyOKNGVPJVDLSNHV-CWQUOYFRSA-N
MW718.64 g/mol
LogP6.36
Rot. Bonds11

About (E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride

(E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride (PubChem CID 45265286) has the molecular formula C36H37Cl2N7O5 and a molecular weight of 718.64 g/mol. Its IUPAC name is (E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride
PubChem CID45265286
Molecular FormulaC36H37Cl2N7O5
Molecular Weight718.64 g/mol
Exact Mass717.22
IUPAC Name(E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(NC(C)=O)c(COc3cccc4ccc(C)nc34)c2NC(C)=O)cn1.Cl.Cl
InChIInChI=1S/C36H35N7O5.2ClH/c1-22-10-13-27-7-5-9-32(35(27)39-22)48-21-29-30(40-23(2)44)14-15-31(36(29)42-25(4)46)43-18-6-8-28(43)20-38-34(47)17-12-26-11-16-33(37-19-26)41-24(3)45;;/h5-19H,20-21H2,1-4H3,(H,38,47)(H,40,44)(H,42,46)(H,37,41,45);2*1H/b17-12+;;
InChIKeyOKNGVPJVDLSNHV-CWQUOYFRSA-N
XLogP6.36
TPSA156.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.64
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride (CID 45265286) is (E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride is CC(=O)Nc1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(NC(C)=O)c(COc3cccc4ccc(C)nc34)c2NC(C)=O)cn1.Cl.Cl.
What is the InChIKey of (E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride?
The InChIKey is OKNGVPJVDLSNHV-CWQUOYFRSA-N. The full InChI is InChI=1S/C36H35N7O5.2ClH/c1-22-10-13-27-7-5-9-32(35(27)39-22)48-21-29-30(40-23(2)44)14-15-31(36(29)42-25(4)46)43-18-6-8-28(43)20-38-34(47)17-12-26-11-16-33(37-19-26)41-24(3)45;;/h5-19H,20-21H2,1-4H3,(H,38,47)(H,40,44)(H,42,46)(H,37,41,45);2*1H/b17-12+;;.
What are the key properties of (E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride?
(E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride has a molecular weight of 718.64 g/mol, XLogP of 6.36, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 45265286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).