(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide

About (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide

(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide (PubChem CID 67696527) has the molecular formula C38H37N5O3 and a molecular weight of 611.75 g/mol. Its IUPAC name is (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide
PubChem CID	67696527
Molecular Formula	C38H37N5O3
Molecular Weight	611.75 g/mol
Exact Mass	611.29
IUPAC Name	(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide
SMILES	Cc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3C)c2n1
InChI	InChI=1S/C38H37N5O3/c1-25-9-15-34(28(4)33(25)24-46-35-8-6-7-32-26(2)21-27(3)42-38(32)35)43(5)37(45)23-41-36(44)16-12-30-11-14-31(40-22-30)13-10-29-17-19-39-20-18-29/h6-22H,23-24H2,1-5H3,(H,41,44)/b13-10+,16-12+
InChIKey	RWKILFBMNATHLH-CZDZMETOSA-N
XLogP	6.80
TPSA	97.31 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	6.80
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)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide (CID 67696527) is (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide is Cc1cc(C)c2cccc(OCc3c(C)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3C)c2n1.

What is the InChIKey of (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide?

The InChIKey is RWKILFBMNATHLH-CZDZMETOSA-N. The full InChI is InChI=1S/C38H37N5O3/c1-25-9-15-34(28(4)33(25)24-46-35-8-6-7-32-26(2)21-27(3)42-38(32)35)43(5)37(45)23-41-36(44)16-12-30-11-14-31(40-22-30)13-10-29-17-19-39-20-18-29/h6-22H,23-24H2,1-5H3,(H,41,44)/b13-10+,16-12+.

What are the key properties of (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide?

(E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide has a molecular weight of 611.75 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[3-[(2,4-dimethylquinolin-8-yl)oxymethyl]-N,2,4-trimethylanilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 67696527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).