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

C29H27BrCl3N5O4 — CID 45261908

IUPAC(E)-3-(4-acetamidophenyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIInChI=1S/C29H26BrCl2N5O4.ClH/c1-17-28(30)37-14-4-5-24(29(37)34-17)41-16-21-22(31)11-12-23(27(21)32)36(3)26(40)15-33-25(39)13-8-19-6-9-20(10-7-19)35-18(2)38;/h4-14H,15-16H2,1-3H3,(H,33,39)(H,35,38);1H/b13-8+;
InChIKeyQGCFIIHTHHFYQY-FNXZNAJJSA-N
MW695.83 g/mol
LogP6.46
Rot. Bonds9

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

(E)-3-(4-acetamidophenyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride (PubChem CID 45261908) has the molecular formula C29H27BrCl3N5O4 and a molecular weight of 695.83 g/mol. Its IUPAC name is (E)-3-(4-acetamidophenyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(4-acetamidophenyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride
PubChem CID45261908
Molecular FormulaC29H27BrCl3N5O4
Molecular Weight695.83 g/mol
Exact Mass693.03
IUPAC Name(E)-3-(4-acetamidophenyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIInChI=1S/C29H26BrCl2N5O4.ClH/c1-17-28(30)37-14-4-5-24(29(37)34-17)41-16-21-22(31)11-12-23(27(21)32)36(3)26(40)15-33-25(39)13-8-19-6-9-20(10-7-19)35-18(2)38;/h4-14H,15-16H2,1-3H3,(H,33,39)(H,35,38);1H/b13-8+;
InChIKeyQGCFIIHTHHFYQY-FNXZNAJJSA-N
XLogP6.46
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.83
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-acetamidophenyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(4-acetamidophenyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride (CID 45261908) is (E)-3-(4-acetamidophenyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(4-acetamidophenyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(4-acetamidophenyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride is CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl.
What is the InChIKey of (E)-3-(4-acetamidophenyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride?
The InChIKey is QGCFIIHTHHFYQY-FNXZNAJJSA-N. The full InChI is InChI=1S/C29H26BrCl2N5O4.ClH/c1-17-28(30)37-14-4-5-24(29(37)34-17)41-16-21-22(31)11-12-23(27(21)32)36(3)26(40)15-33-25(39)13-8-19-6-9-20(10-7-19)35-18(2)38;/h4-14H,15-16H2,1-3H3,(H,33,39)(H,35,38);1H/b13-8+;.
What are the key properties of (E)-3-(4-acetamidophenyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride?
(E)-3-(4-acetamidophenyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride has a molecular weight of 695.83 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetamidophenyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 45261908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).