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

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

3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide (PubChem CID 70179544) has the molecular formula C37H33Cl2N5O4 and a molecular weight of 682.61 g/mol. Its IUPAC name is 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name	3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
PubChem CID	70179544
Molecular Formula	C37H33Cl2N5O4
Molecular Weight	682.61 g/mol
Exact Mass	681.19
IUPAC Name	3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
SMILES	CC(=O)N(Cc1ccccn1)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
InChI	InChI=1S/C37H33Cl2N5O4/c1-24-10-14-27-7-6-9-33(37(27)42-24)48-23-30-31(38)17-18-32(36(30)39)43(3)35(47)21-41-34(46)19-13-26-11-15-29(16-12-26)44(25(2)45)22-28-8-4-5-20-40-28/h4-20H,21-23H2,1-3H3,(H,41,46)
InChIKey	MNAUUBCCVRXUJT-UHFFFAOYSA-N
XLogP	7.17
TPSA	104.73 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.61
LogP ≤ 5	7.17
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 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?

The IUPAC name of 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide (CID 70179544) is 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide.

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

The canonical SMILES for 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide is CC(=O)N(Cc1ccccn1)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.

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

The InChIKey is MNAUUBCCVRXUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33Cl2N5O4/c1-24-10-14-27-7-6-9-33(37(27)42-24)48-23-30-31(38)17-18-32(36(30)39)43(3)35(47)21-41-34(46)19-13-26-11-15-29(16-12-26)44(25(2)45)22-28-8-4-5-20-40-28/h4-20H,21-23H2,1-3H3,(H,41,46).

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

3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide has a molecular weight of 682.61 g/mol, XLogP of 7.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[acetyl(pyridin-2-ylmethyl)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 70179544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).