(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[(2-pyridin-4-ylacetyl)amino]phenyl]prop-2-enamide

About (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[(2-pyridin-4-ylacetyl)amino]phenyl]prop-2-enamide

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[(2-pyridin-4-ylacetyl)amino]phenyl]prop-2-enamide (PubChem CID 70180647) has the molecular formula C36H31Cl2N5O4 and a molecular weight of 668.58 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[(2-pyridin-4-ylacetyl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[(2-pyridin-4-ylacetyl)amino]phenyl]prop-2-enamide
PubChem CID	70180647
Molecular Formula	C36H31Cl2N5O4
Molecular Weight	668.58 g/mol
Exact Mass	667.18
IUPAC Name	(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[(2-pyridin-4-ylacetyl)amino]phenyl]prop-2-enamide
SMILES	Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)Cc5ccncc5)cc4)c3Cl)c2n1
InChI	InChI=1S/C36H31Cl2N5O4/c1-23-6-10-26-4-3-5-31(36(26)41-23)47-22-28-29(37)13-14-30(35(28)38)43(2)34(46)21-40-32(44)15-9-24-7-11-27(12-8-24)42-33(45)20-25-16-18-39-19-17-25/h3-19H,20-22H2,1-2H3,(H,40,44)(H,42,45)/b15-9+
InChIKey	OWRWEUUHKDKFEQ-OQLLNIDSSA-N
XLogP	6.80
TPSA	113.52 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.58
LogP ≤ 5	6.80
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 (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[(2-pyridin-4-ylacetyl)amino]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[(2-pyridin-4-ylacetyl)amino]phenyl]prop-2-enamide (CID 70180647) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[(2-pyridin-4-ylacetyl)amino]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[(2-pyridin-4-ylacetyl)amino]phenyl]prop-2-enamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)Cc5ccncc5)cc4)c3Cl)c2n1.

What is the InChIKey of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[(2-pyridin-4-ylacetyl)amino]phenyl]prop-2-enamide?

The InChIKey is OWRWEUUHKDKFEQ-OQLLNIDSSA-N. The full InChI is InChI=1S/C36H31Cl2N5O4/c1-23-6-10-26-4-3-5-31(36(26)41-23)47-22-28-29(37)13-14-30(35(28)38)43(2)34(46)21-40-32(44)15-9-24-7-11-27(12-8-24)42-33(45)20-25-16-18-39-19-17-25/h3-19H,20-22H2,1-2H3,(H,40,44)(H,42,45)/b15-9+.

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

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[(2-pyridin-4-ylacetyl)amino]phenyl]prop-2-enamide has a molecular weight of 668.58 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-[(2-pyridin-4-ylacetyl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 70180647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).