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

C18H23NO — CID 22290653

IUPAC(2Z)-1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCC1(C)Cc2ccccc2/C(=C/C(=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/b16-11-
InChIKeyWJTLBMGWXVKDRT-WJDWOHSUSA-N
MW269.39 g/mol
LogP3.71
Rot. Bonds2

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

(2Z)-1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 22290653) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is (2Z)-1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name(2Z)-1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID22290653
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name(2Z)-1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCC1(C)Cc2ccccc2/C(=C/C(=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/b16-11-
InChIKeyWJTLBMGWXVKDRT-WJDWOHSUSA-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 (2Z)-1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of (2Z)-1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 22290653) is (2Z)-1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for (2Z)-1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for (2Z)-1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is CC1(C)Cc2ccccc2/C(=C/C(=O)C2CCCC2)N1.
What is the InChIKey of (2Z)-1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is WJTLBMGWXVKDRT-WJDWOHSUSA-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/b16-11-.
What are the key properties of (2Z)-1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
(2Z)-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 (2Z)-1-cyclopentyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 22290653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).