(E)-3-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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

C35H33BrCl4N6O4 — CID 18923662

About (E)-3-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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 18923662) has the molecular formula C35H33BrCl4N6O4 and a molecular weight of 823.40 g/mol. Its IUPAC name is (E)-3-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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: 18923662
• Molecular Formula: C35H33BrCl4N6O4
• Molecular Weight: 823.40 g/mol
• Exact Mass: 820.05
• IUPAC Name: (E)-3-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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
• SMILES: CC(=O)N(Cc1cccnc1)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl.Cl
• InChI: InChI=1S/C35H31BrCl2N6O4.2ClH/c1-22-34(36)43-17-5-7-30(35(43)41-22)48-21-27-28(37)13-14-29(33(27)38)42(3)32(47)19-40-31(46)15-10-24-8-11-26(12-9-24)44(23(2)45)20-25-6-4-16-39-18-25;;/h4-18H,19-21H2,1-3H3,(H,40,46);2*1H/b15-10+
• InChIKey: SAORQSMWIWDUFB-OVWKBUNZSA-N
• XLogP: 7.88
• TPSA: 109.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.40
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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 18923662) is (E)-3-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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)N(Cc1cccnc1)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccn4c(Br)c(C)nc34)c2Cl)cc1.Cl.Cl.

What is the InChIKey of (E)-3-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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 SAORQSMWIWDUFB-OVWKBUNZSA-N. The full InChI is InChI=1S/C35H31BrCl2N6O4.2ClH/c1-22-34(36)43-17-5-7-30(35(43)41-22)48-21-27-28(37)13-14-29(33(27)38)42(3)32(47)19-40-31(46)15-10-24-8-11-26(12-9-24)44(23(2)45)20-25-6-4-16-39-18-25;;/h4-18H,19-21H2,1-3H3,(H,40,46);2*1H/b15-10+;;.

What are the key properties of (E)-3-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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 823.40 g/mol, XLogP of 7.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[acetyl(pyridin-3-ylmethyl)amino]phenyl]-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 18923662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).