4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide

About 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide

4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide (PubChem CID 69213873) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name	4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide
PubChem CID	69213873
Molecular Formula	C30H32N2O3
Molecular Weight	468.60 g/mol
Exact Mass	468.24
IUPAC Name	4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide
SMILES	COc1ccc2c(c1)/C(=C/C(=O)c1ccc(C(=O)N(C)CCc3ccccc3)cc1)NC(C)(C)C2
InChI	InChI=1S/C30H32N2O3/c1-30(2)20-24-14-15-25(35-4)18-26(24)27(31-30)19-28(33)22-10-12-23(13-11-22)29(34)32(3)17-16-21-8-6-5-7-9-21/h5-15,18-19,31H,16-17,20H2,1-4H3/b27-19-
InChIKey	DJAYEVMIGRLAAU-DIBXZPPDSA-N
XLogP	5.16
TPSA	58.64 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide?

The IUPAC name of 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide (CID 69213873) is 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide?

The canonical SMILES for 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide is COc1ccc2c(c1)/C(=C/C(=O)c1ccc(C(=O)N(C)CCc3ccccc3)cc1)NC(C)(C)C2.

What is the InChIKey of 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide?

The InChIKey is DJAYEVMIGRLAAU-DIBXZPPDSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-30(2)20-24-14-15-25(35-4)18-26(24)27(31-30)19-28(33)22-10-12-23(13-11-22)29(34)32(3)17-16-21-8-6-5-7-9-21/h5-15,18-19,31H,16-17,20H2,1-4H3/b27-19-.

What are the key properties of 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide?

4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide has a molecular weight of 468.60 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 69213873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).