(E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride

C33H30BrCl4N7O4 — CID 18923414

IUPAC(E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride
SMILESCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)Nc5cccnc5)cc4)c3Cl)cccn2c1Br.Cl.Cl
InChIInChI=1S/C33H28BrCl2N7O4.2ClH/c1-20-31(34)43-16-4-6-27(32(43)39-20)47-19-24-25(35)12-13-26(30(24)36)42(2)29(45)18-38-28(44)14-9-21-7-10-22(11-8-21)40-33(46)41-23-5-3-15-37-17-23;;/h3-17H,18-19H2,1-2H3,(H,38,44)(H2,40,41,46);2*1H/b14-9+;;
InChIKeyFOESAILWJLXXSC-CAJRCRMVSA-N
MW810.36 g/mol
LogP7.97
Rot. Bonds10

About (E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride

(E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride (PubChem CID 18923414) has the molecular formula C33H30BrCl4N7O4 and a molecular weight of 810.36 g/mol. Its IUPAC name is (E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride
PubChem CID18923414
Molecular FormulaC33H30BrCl4N7O4
Molecular Weight810.36 g/mol
Exact Mass807.03
IUPAC Name(E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride
SMILESCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)Nc5cccnc5)cc4)c3Cl)cccn2c1Br.Cl.Cl
InChIInChI=1S/C33H28BrCl2N7O4.2ClH/c1-20-31(34)43-16-4-6-27(32(43)39-20)47-19-24-25(35)12-13-26(30(24)36)42(2)29(45)18-38-28(44)14-9-21-7-10-22(11-8-21)40-33(46)41-23-5-3-15-37-17-23;;/h3-17H,18-19H2,1-2H3,(H,38,44)(H2,40,41,46);2*1H/b14-9+;;
InChIKeyFOESAILWJLXXSC-CAJRCRMVSA-N
XLogP7.97
TPSA129.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.36
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride (CID 18923414) is (E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride is Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)Nc5cccnc5)cc4)c3Cl)cccn2c1Br.Cl.Cl.
What is the InChIKey of (E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride?
The InChIKey is FOESAILWJLXXSC-CAJRCRMVSA-N. The full InChI is InChI=1S/C33H28BrCl2N7O4.2ClH/c1-20-31(34)43-16-4-6-27(32(43)39-20)47-19-24-25(35)12-13-26(30(24)36)42(2)29(45)18-38-28(44)14-9-21-7-10-22(11-8-21)40-33(46)41-23-5-3-15-37-17-23;;/h3-17H,18-19H2,1-2H3,(H,38,44)(H2,40,41,46);2*1H/b14-9+;;.
What are the key properties of (E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride?
(E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride has a molecular weight of 810.36 g/mol, XLogP of 7.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(pyridin-3-ylcarbamoylamino)phenyl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 18923414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).