(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride

C28H27BrCl4N6O4 — CID 18923431

IUPAC(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cn1.Cl.Cl
InChIInChI=1S/C28H25BrCl2N6O4.2ClH/c1-16-27(29)37-12-4-5-22(28(37)34-16)41-15-19-20(30)8-9-21(26(19)31)36(3)25(40)14-33-24(39)11-7-18-6-10-23(32-13-18)35-17(2)38;;/h4-13H,14-15H2,1-3H3,(H,33,39)(H,32,35,38);2*1H/b11-7+;;
InChIKeyBMCGLVCNVUMJNU-FCVAESPPSA-N
MW733.28 g/mol
LogP6.28
Rot. Bonds9

About (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride

(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride (PubChem CID 18923431) has the molecular formula C28H27BrCl4N6O4 and a molecular weight of 733.28 g/mol. Its IUPAC name is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride
PubChem CID18923431
Molecular FormulaC28H27BrCl4N6O4
Molecular Weight733.28 g/mol
Exact Mass730.00
IUPAC Name(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cn1.Cl.Cl
InChIInChI=1S/C28H25BrCl2N6O4.2ClH/c1-16-27(29)37-12-4-5-22(28(37)34-16)41-15-19-20(30)8-9-21(26(19)31)36(3)25(40)14-33-24(39)11-7-18-6-10-23(32-13-18)35-17(2)38;;/h4-13H,14-15H2,1-3H3,(H,33,39)(H,32,35,38);2*1H/b11-7+;;
InChIKeyBMCGLVCNVUMJNU-FCVAESPPSA-N
XLogP6.28
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.28
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride (CID 18923431) is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride is CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cn1.Cl.Cl.
What is the InChIKey of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride?
The InChIKey is BMCGLVCNVUMJNU-FCVAESPPSA-N. The full InChI is InChI=1S/C28H25BrCl2N6O4.2ClH/c1-16-27(29)37-12-4-5-22(28(37)34-16)41-15-19-20(30)8-9-21(26(19)31)36(3)25(40)14-33-24(39)11-7-18-6-10-23(32-13-18)35-17(2)38;;/h4-13H,14-15H2,1-3H3,(H,33,39)(H,32,35,38);2*1H/b11-7+;;.
What are the key properties of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride?
(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride has a molecular weight of 733.28 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 18923431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).