(E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride

About (E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride

(E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride (PubChem CID 22113289) has the molecular formula C33H33Cl3N4O5 and a molecular weight of 672.01 g/mol. Its IUPAC name is (E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name	(E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride
PubChem CID	22113289
Molecular Formula	C33H33Cl3N4O5
Molecular Weight	672.01 g/mol
Exact Mass	670.15
IUPAC Name	(E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride
SMILES	COc1cc(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N(C)C(C)=O)cc4)c3Cl)cccc12.Cl
InChI	InChI=1S/C33H32Cl2N4O5.ClH/c1-20-17-29(43-5)24-7-6-8-28(33(24)37-20)44-19-25-26(34)14-15-27(32(25)35)39(4)31(42)18-36-30(41)16-11-22-9-12-23(13-10-22)38(3)21(2)40;/h6-17H,18-19H2,1-5H3,(H,36,41);1H/b16-11+;
InChIKey	SIEKTPVJMFVFDP-YFMOEUEHSA-N
XLogP	6.63
TPSA	101.07 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.01
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride?

The IUPAC name of (E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride (CID 22113289) is (E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride.

What is the SMILES notation for (E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride?

The canonical SMILES for (E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride is COc1cc(C)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N(C)C(C)=O)cc4)c3Cl)cccc12.Cl.

What is the InChIKey of (E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride?

The InChIKey is SIEKTPVJMFVFDP-YFMOEUEHSA-N. The full InChI is InChI=1S/C33H32Cl2N4O5.ClH/c1-20-17-29(43-5)24-7-6-8-28(33(24)37-20)44-19-25-26(34)14-15-27(32(25)35)39(4)31(42)18-36-30(41)16-11-22-9-12-23(13-10-22)38(3)21(2)40;/h6-17H,18-19H2,1-5H3,(H,36,41);1H/b16-11+;.

What are the key properties of (E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride?

(E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride has a molecular weight of 672.01 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[acetyl(methyl)amino]phenyl]-N-[2-[2,4-dichloro-3-[(4-methoxy-2-methylquinolin-8-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 22113289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).