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'}

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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).