N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide

C24H28N2O4 — CID 69214682

IUPACN-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1ccc(C(=O)N(C)CCO)cc1)NC(C)(C)C2
InChIInChI=1S/C24H28N2O4/c1-24(2)15-18-9-10-19(30-4)13-20(18)21(25-24)14-22(28)16-5-7-17(8-6-16)23(29)26(3)11-12-27/h5-10,13-14,25,27H,11-12,15H2,1-4H3/b21-14-
InChIKeyMDXCAAWJCJJFRW-STZFKDTASA-N
MW408.50 g/mol
LogP2.91
Rot. Bonds6

About N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide

N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide (PubChem CID 69214682) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
PubChem CID69214682
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC NameN-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
SMILESCOc1ccc2c(c1)/C(=C/C(=O)c1ccc(C(=O)N(C)CCO)cc1)NC(C)(C)C2
InChIInChI=1S/C24H28N2O4/c1-24(2)15-18-9-10-19(30-4)13-20(18)21(25-24)14-22(28)16-5-7-17(8-6-16)23(29)26(3)11-12-27/h5-10,13-14,25,27H,11-12,15H2,1-4H3/b21-14-
InChIKeyMDXCAAWJCJJFRW-STZFKDTASA-N
XLogP2.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide (CID 69214682) is N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide is COc1ccc2c(c1)/C(=C/C(=O)c1ccc(C(=O)N(C)CCO)cc1)NC(C)(C)C2.
What is the InChIKey of N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide?
The InChIKey is MDXCAAWJCJJFRW-STZFKDTASA-N. The full InChI is InChI=1S/C24H28N2O4/c1-24(2)15-18-9-10-19(30-4)13-20(18)21(25-24)14-22(28)16-5-7-17(8-6-16)23(29)26(3)11-12-27/h5-10,13-14,25,27H,11-12,15H2,1-4H3/b21-14-.
What are the key properties of N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide?
N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide has a molecular weight of 408.50 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide is sourced from PubChem (CID 69214682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).