N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide;hydrochloride

About N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide;hydrochloride

N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide;hydrochloride (PubChem CID 70180541) has the molecular formula C30H29Cl3N4O5S and a molecular weight of 664.01 g/mol. Its IUPAC name is N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name	N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide;hydrochloride
PubChem CID	70180541
Molecular Formula	C30H29Cl3N4O5S
Molecular Weight	664.01 g/mol
Exact Mass	662.09
IUPAC Name	N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide;hydrochloride
SMILES	Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(NS(C)(=O)=O)cc4)c3Cl)c2n1.Cl
InChI	InChI=1S/C30H28Cl2N4O5S.ClH/c1-19-7-11-21-5-4-6-26(30(21)34-19)41-18-23-24(31)14-15-25(29(23)32)36(2)28(38)17-33-27(37)16-10-20-8-12-22(13-9-20)35-42(3,39)40;/h4-16,35H,17-18H2,1-3H3,(H,33,37);1H
InChIKey	YOCAKKDOJMMIES-UHFFFAOYSA-N
XLogP	6.01
TPSA	117.70 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.01
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
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 N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide;hydrochloride?

The IUPAC name of N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide;hydrochloride (CID 70180541) is N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide;hydrochloride.

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

The canonical SMILES for N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide;hydrochloride is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(NS(C)(=O)=O)cc4)c3Cl)c2n1.Cl.

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

The InChIKey is YOCAKKDOJMMIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O5S.ClH/c1-19-7-11-21-5-4-6-26(30(21)34-19)41-18-23-24(31)14-15-25(29(23)32)36(2)28(38)17-33-27(37)16-10-20-8-12-22(13-9-20)35-42(3,39)40;/h4-16,35H,17-18H2,1-3H3,(H,33,37);1H.

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

N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide;hydrochloride has a molecular weight of 664.01 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 70180541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).