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

C29H28BrCl3N6O4 — CID 18923465

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-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride
SMILESCNC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIInChI=1S/C29H27BrCl2N6O4.ClH/c1-17-27(30)38-14-4-5-23(28(38)35-17)42-16-20-21(31)11-12-22(26(20)32)37(3)25(40)15-34-24(39)13-8-18-6-9-19(10-7-18)36-29(41)33-2;/h4-14H,15-16H2,1-3H3,(H,34,39)(H2,33,36,41);1H/b13-8+;
InChIKeyYELUPOAFSQAKCO-FNXZNAJJSA-N
MW710.84 g/mol
LogP6.26
Rot. Bonds9

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-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride

(E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride (PubChem CID 18923465) has the molecular formula C29H28BrCl3N6O4 and a molecular weight of 710.84 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-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride.

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-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride
PubChem CID18923465
Molecular FormulaC29H28BrCl3N6O4
Molecular Weight710.84 g/mol
Exact Mass708.04
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-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride
SMILESCNC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl
InChIInChI=1S/C29H27BrCl2N6O4.ClH/c1-17-27(30)38-14-4-5-23(28(38)35-17)42-16-20-21(31)11-12-22(26(20)32)37(3)25(40)15-34-24(39)13-8-18-6-9-19(10-7-18)36-29(41)33-2;/h4-14H,15-16H2,1-3H3,(H,34,39)(H2,33,36,41);1H/b13-8+;
InChIKeyYELUPOAFSQAKCO-FNXZNAJJSA-N
XLogP6.26
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride 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-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride?
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-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride (CID 18923465) 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-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride.
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-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride?
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-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride is CNC(=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)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride?
The InChIKey is YELUPOAFSQAKCO-FNXZNAJJSA-N. The full InChI is InChI=1S/C29H27BrCl2N6O4.ClH/c1-17-27(30)38-14-4-5-23(28(38)35-17)42-16-20-21(31)11-12-22(26(20)32)37(3)25(40)15-34-24(39)13-8-18-6-9-19(10-7-18)36-29(41)33-2;/h4-14H,15-16H2,1-3H3,(H,34,39)(H2,33,36,41);1H/b13-8+;.
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-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride?
(E)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]-3-[4-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride has a molecular weight of 710.84 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-(methylcarbamoylamino)phenyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 18923465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).