(2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone

C21H30N2O — CID 22290928

IUPAC(2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCNCc1ccc2c(c1)/C(=C/C(=O)C1CCCCC1)NC(C)(C)C2
InChIInChI=1S/C21H30N2O/c1-21(2)13-17-10-9-15(14-22-3)11-18(17)19(23-21)12-20(24)16-7-5-4-6-8-16/h9-12,16,22-23H,4-8,13-14H2,1-3H3/b19-12-
InChIKeyWQSJOMIINDCNRN-UNOMPAQXSA-N
MW326.48 g/mol
LogP3.82
Rot. Bonds4

About (2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone

(2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone (PubChem CID 22290928) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is (2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone.

Molecular Properties

Compound Name(2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
PubChem CID22290928
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name(2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCNCc1ccc2c(c1)/C(=C/C(=O)C1CCCCC1)NC(C)(C)C2
InChIInChI=1S/C21H30N2O/c1-21(2)13-17-10-9-15(14-22-3)11-18(17)19(23-21)12-20(24)16-7-5-4-6-8-16/h9-12,16,22-23H,4-8,13-14H2,1-3H3/b19-12-
InChIKeyWQSJOMIINDCNRN-UNOMPAQXSA-N
XLogP3.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
CID 69212549
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-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290722
1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212093
1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69212015
(1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one
CID 142111929
(2Z)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 22290782
2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone
CID 69213567
2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone
CID 69212832
1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
CID 72628989
1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214676

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The IUPAC name of (2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone (CID 22290928) is (2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone.
What is the SMILES notation for (2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The canonical SMILES for (2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone is CNCc1ccc2c(c1)/C(=C/C(=O)C1CCCCC1)NC(C)(C)C2.
What is the InChIKey of (2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The InChIKey is WQSJOMIINDCNRN-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H30N2O/c1-21(2)13-17-10-9-15(14-22-3)11-18(17)19(23-21)12-20(24)16-7-5-4-6-8-16/h9-12,16,22-23H,4-8,13-14H2,1-3H3/b19-12-.
What are the key properties of (2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
(2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone has a molecular weight of 326.48 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone is sourced from PubChem (CID 22290928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).