4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride

About 4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride

4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride (PubChem CID 18321887) has the molecular formula C33H29Cl3N4O3 and a molecular weight of 635.98 g/mol. Its IUPAC name is 4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride.

Molecular Properties

Compound Name	4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride
PubChem CID	18321887
Molecular Formula	C33H29Cl3N4O3
Molecular Weight	635.98 g/mol
Exact Mass	634.13
IUPAC Name	4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride
SMILES	CNC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl
InChI	InChI=1S/C33H28Cl2N4O3.ClH/c1-21-8-12-23-5-3-7-29(32(23)38-21)42-20-26-27(34)15-16-28(31(26)35)39-18-4-6-25(39)19-37-30(40)17-11-22-9-13-24(14-10-22)33(41)36-2;/h3-18H,19-20H2,1-2H3,(H,36,41)(H,37,40);1H/b17-11+;
InChIKey	PFCSZUCVSSSYTR-SJDTYFKWSA-N
XLogP	7.33
TPSA	85.25 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.98
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride?

The IUPAC name of 4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride (CID 18321887) is 4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride.

What is the SMILES notation for 4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride?

The canonical SMILES for 4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride is CNC(=O)c1ccc(/C=C/C(=O)NCc2cccn2-c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl.

What is the InChIKey of 4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride?

The InChIKey is PFCSZUCVSSSYTR-SJDTYFKWSA-N. The full InChI is InChI=1S/C33H28Cl2N4O3.ClH/c1-21-8-12-23-5-3-7-29(32(23)38-21)42-20-26-27(34)15-16-28(31(26)35)39-18-4-6-25(39)19-37-30(40)17-11-22-9-13-24(14-10-22)33(41)36-2;/h3-18H,19-20H2,1-2H3,(H,36,41)(H,37,40);1H/b17-11+;.

What are the key properties of 4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride?

4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride has a molecular weight of 635.98 g/mol, XLogP of 7.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride is sourced from PubChem (CID 18321887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).