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

C26H36N2O — CID 69215501

IUPAC1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCN(C)Cc1ccc2c(c1)C(=CC(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C26H36N2O/c1-25(2)15-21-6-5-17(16-28(3)4)10-22(21)23(27-25)11-24(29)26-12-18-7-19(13-26)9-20(8-18)14-26/h5-6,10-11,18-20,27H,7-9,12-16H2,1-4H3
InChIKeyDGEBOMUSIGKCSP-UHFFFAOYSA-N
MW392.59 g/mol
LogP4.80
Rot. Bonds4

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

1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone (PubChem CID 69215501) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
PubChem CID69215501
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCN(C)Cc1ccc2c(c1)C(=CC(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C26H36N2O/c1-25(2)15-21-6-5-17(16-28(3)4)10-22(21)23(27-25)11-24(29)26-12-18-7-19(13-26)9-20(8-18)14-26/h5-6,10-11,18-20,27H,7-9,12-16H2,1-4H3
InChIKeyDGEBOMUSIGKCSP-UHFFFAOYSA-N
XLogP4.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone with MolForge

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Related Compounds

(2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290843
(2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290722
(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
(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
1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69213475
1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69210980
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
1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214750
(2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290838

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The IUPAC name of 1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone (CID 69215501) is 1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone is CN(C)Cc1ccc2c(c1)C(=CC(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2.
What is the InChIKey of 1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The InChIKey is DGEBOMUSIGKCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O/c1-25(2)15-21-6-5-17(16-28(3)4)10-22(21)23(27-25)11-24(29)26-12-18-7-19(13-26)9-20(8-18)14-26/h5-6,10-11,18-20,27H,7-9,12-16H2,1-4H3.
What are the key properties of 1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone?
1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone has a molecular weight of 392.59 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone is sourced from PubChem (CID 69215501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).