1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

C18H23NO — CID 69214599

IUPAC1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCC1(C)Cc2ccccc2C(=CC(=O)C2CCCC2)N1
InChIInChI=1S/C18H23NO/c1-18(2)12-14-9-5-6-10-15(14)16(19-18)11-17(20)13-7-3-4-8-13/h5-6,9-11,13,19H,3-4,7-8,12H2,1-2H3
InChIKeyWJTLBMGWXVKDRT-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.71
Rot. Bonds2

About 1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 69214599) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID69214599
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCC1(C)Cc2ccccc2C(=CC(=O)C2CCCC2)N1
InChIInChI=1S/C18H23NO/c1-18(2)12-14-9-5-6-10-15(14)16(19-18)11-17(20)13-7-3-4-8-13/h5-6,9-11,13,19H,3-4,7-8,12H2,1-2H3
InChIKeyWJTLBMGWXVKDRT-UHFFFAOYSA-N
XLogP3.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of 1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 69214599) is 1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for 1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for 1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is CC1(C)Cc2ccccc2C(=CC(=O)C2CCCC2)N1.
What is the InChIKey of 1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is WJTLBMGWXVKDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-18(2)12-14-9-5-6-10-15(14)16(19-18)11-17(20)13-7-3-4-8-13/h5-6,9-11,13,19H,3-4,7-8,12H2,1-2H3.
What are the key properties of 1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 269.39 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 69214599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).