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

C25H34N2O — CID 22290722

IUPAC(2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCNCc1ccc2c(c1)/C(=C\C(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C25H34N2O/c1-24(2)14-20-5-4-16(15-26-3)9-21(20)22(27-24)10-23(28)25-11-17-6-18(12-25)8-19(7-17)13-25/h4-5,9-10,17-19,26-27H,6-8,11-15H2,1-3H3/b22-10+
InChIKeyXWTHSGOZNSECOI-LSHDLFTRSA-N
MW378.56 g/mol
LogP4.46
Rot. Bonds4

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

(2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone (PubChem CID 22290722) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is (2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone.

Molecular Properties

Compound Name(2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
PubChem CID22290722
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC Name(2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCNCc1ccc2c(c1)/C(=C\C(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C25H34N2O/c1-24(2)14-20-5-4-16(15-26-3)9-21(20)22(27-24)10-23(28)25-11-17-6-18(12-25)8-19(7-17)13-25/h4-5,9-10,17-19,26-27H,6-8,11-15H2,1-3H3/b22-10+
InChIKeyXWTHSGOZNSECOI-LSHDLFTRSA-N
XLogP4.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.46
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

(2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290843
1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69215501
1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69209664
(2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290697
(2E)-1-(1-adamantyl)-2-(7-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 22290713
(2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 22290800
(2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290928
2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
CID 69212549
(1Z)-1-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]-3-ethylheptan-2-one
CID 142111929
(2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290838
(2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 22290565
1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
CID 72628972

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The IUPAC name of (2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone (CID 22290722) is (2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone.
What is the SMILES notation for (2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The canonical SMILES for (2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone is CNCc1ccc2c(c1)/C(=C\C(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2.
What is the InChIKey of (2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The InChIKey is XWTHSGOZNSECOI-LSHDLFTRSA-N. The full InChI is InChI=1S/C25H34N2O/c1-24(2)14-20-5-4-16(15-26-3)9-21(20)22(27-24)10-23(28)25-11-17-6-18(12-25)8-19(7-17)13-25/h4-5,9-10,17-19,26-27H,6-8,11-15H2,1-3H3/b22-10+.
What are the key properties of (2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
(2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone has a molecular weight of 378.56 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone is sourced from PubChem (CID 22290722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).