4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile

C26H28N2O3 — CID 69213735

IUPAC4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile
SMILESCOc1cc2c(cc1OC1CCCC1)C(=CC(=O)c1ccc(C#N)cc1)NC(C)(C)C2
InChIInChI=1S/C26H28N2O3/c1-26(2)15-19-12-24(30-3)25(31-20-6-4-5-7-20)13-21(19)22(28-26)14-23(29)18-10-8-17(16-27)9-11-18/h8-14,20,28H,4-7,15H2,1-3H3
InChIKeyUSNBOZJTHAWVNW-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.04
Rot. Bonds5

About 4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile

4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile (PubChem CID 69213735) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile
PubChem CID69213735
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile
SMILESCOc1cc2c(cc1OC1CCCC1)C(=CC(=O)c1ccc(C#N)cc1)NC(C)(C)C2
InChIInChI=1S/C26H28N2O3/c1-26(2)15-19-12-24(30-3)25(31-20-6-4-5-7-20)13-21(19)22(28-26)14-23(29)18-10-8-17(16-27)9-11-18/h8-14,20,28H,4-7,15H2,1-3H3
InChIKeyUSNBOZJTHAWVNW-UHFFFAOYSA-N
XLogP5.04
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214676
2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone
CID 657633
N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
CID 23856499
(2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride
CID 5389014
2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide
CID 23853064
N-(2,2-dimethylpropyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide
CID 69213366
2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 69212498
1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69214401
(2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290838
1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214750
4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 69212558
1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212093

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile?
The IUPAC name of 4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile (CID 69213735) is 4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile is COc1cc2c(cc1OC1CCCC1)C(=CC(=O)c1ccc(C#N)cc1)NC(C)(C)C2.
What is the InChIKey of 4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile?
The InChIKey is USNBOZJTHAWVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-26(2)15-19-12-24(30-3)25(31-20-6-4-5-7-20)13-21(19)22(28-26)14-23(29)18-10-8-17(16-27)9-11-18/h8-14,20,28H,4-7,15H2,1-3H3.
What are the key properties of 4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile?
4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile has a molecular weight of 416.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile is sourced from PubChem (CID 69213735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).