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

C24H32N2O — CID 22290843

IUPAC(2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCC1(C)Cc2ccc(CN)cc2/C(=C\C(=O)C23CC4CC(CC(C4)C2)C3)N1
InChIInChI=1S/C24H32N2O/c1-23(2)13-19-4-3-15(14-25)8-20(19)21(26-23)9-22(27)24-10-16-5-17(11-24)7-18(6-16)12-24/h3-4,8-9,16-18,26H,5-7,10-14,25H2,1-2H3/b21-9+
InChIKeyMRZZZHUHOAPTGF-ZVBGSRNCSA-N
MW364.53 g/mol
LogP4.20
Rot. Bonds3

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

(2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone (PubChem CID 22290843) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is (2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone.

Molecular Properties

Compound Name(2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
PubChem CID22290843
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name(2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCC1(C)Cc2ccc(CN)cc2/C(=C\C(=O)C23CC4CC(CC(C4)C2)C3)N1
InChIInChI=1S/C24H32N2O/c1-23(2)13-19-4-3-15(14-25)8-20(19)21(26-23)9-22(27)24-10-16-5-17(11-24)7-18(6-16)12-24/h3-4,8-9,16-18,26H,5-7,10-14,25H2,1-2H3/b21-9+
InChIKeyMRZZZHUHOAPTGF-ZVBGSRNCSA-N
XLogP4.20
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(2E)-1-(1-adamantyl)-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290722
1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69215501
(2E)-1-(1-adamantyl)-2-(7-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 22290713
1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69213475
(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-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
(2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290838
1-(1-adamantyl)-2-(3,3,6-trimethyl-7-nitro-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69215148

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The IUPAC name of (2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone (CID 22290843) is (2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone.
What is the SMILES notation for (2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The canonical SMILES for (2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone is CC1(C)Cc2ccc(CN)cc2/C(=C\C(=O)C23CC4CC(CC(C4)C2)C3)N1.
What is the InChIKey of (2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The InChIKey is MRZZZHUHOAPTGF-ZVBGSRNCSA-N. The full InChI is InChI=1S/C24H32N2O/c1-23(2)13-19-4-3-15(14-25)8-20(19)21(26-23)9-22(27)24-10-16-5-17(11-24)7-18(6-16)12-24/h3-4,8-9,16-18,26H,5-7,10-14,25H2,1-2H3/b21-9+.
What are the key properties of (2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone?
(2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone has a molecular weight of 364.53 g/mol, XLogP of 4.20, 3 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-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone is sourced from PubChem (CID 22290843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).