(E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide

About (E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide

(E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide (PubChem CID 19603289) has the molecular formula C31H29Cl2N5O4 and a molecular weight of 606.51 g/mol. Its IUPAC name is (E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
PubChem CID	19603289
Molecular Formula	C31H29Cl2N5O4
Molecular Weight	606.51 g/mol
Exact Mass	605.16
IUPAC Name	(E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
SMILES	CC(=O)N(C)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1
InChI	InChI=1S/C31H29Cl2N5O4/c1-19-8-11-22-6-5-7-26(31(22)36-19)42-18-23-24(32)12-13-25(30(23)33)38(4)29(41)17-35-28(40)15-10-21-9-14-27(34-16-21)37(3)20(2)39/h5-16H,17-18H2,1-4H3,(H,35,40)/b15-10+
InChIKey	AWRHKOZIIVSBMH-XNTDXEJSSA-N
XLogP	5.60
TPSA	104.73 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.51
LogP ≤ 5	5.60
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-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?

The IUPAC name of (E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide (CID 19603289) is (E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-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 (E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?

The canonical SMILES for (E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide is CC(=O)N(C)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cn1.

What is the InChIKey of (E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?

The InChIKey is AWRHKOZIIVSBMH-XNTDXEJSSA-N. The full InChI is InChI=1S/C31H29Cl2N5O4/c1-19-8-11-22-6-5-7-26(31(22)36-19)42-18-23-24(32)12-13-25(30(23)33)38(4)29(41)17-35-28(40)15-10-21-9-14-27(34-16-21)37(3)20(2)39/h5-16H,17-18H2,1-4H3,(H,35,40)/b15-10+.

What are the key properties of (E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?

(E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide has a molecular weight of 606.51 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 19603289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).