(2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone

C25H34N2O2 — CID 22290838

IUPAC(2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCNc1cc2c(cc1OC)CC(C)(C)N/C2=C/C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H34N2O2/c1-24(2)14-18-8-22(29-4)21(26-3)9-19(18)20(27-24)10-23(28)25-11-15-5-16(12-25)7-17(6-15)13-25/h8-10,15-17,26-27H,5-7,11-14H2,1-4H3/b20-10+
InChIKeyMCDCKMSLRLUFMO-KEBDBYFISA-N
MW394.56 g/mol
LogP4.79
Rot. Bonds4

About (2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone

(2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone (PubChem CID 22290838) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone.

Molecular Properties

Compound Name(2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
PubChem CID22290838
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name(2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
SMILESCNc1cc2c(cc1OC)CC(C)(C)N/C2=C/C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H34N2O2/c1-24(2)14-18-8-22(29-4)21(26-3)9-19(18)20(27-24)10-23(28)25-11-15-5-16(12-25)7-17(6-15)13-25/h8-10,15-17,26-27H,5-7,11-14H2,1-4H3/b20-10+
InChIKeyMCDCKMSLRLUFMO-KEBDBYFISA-N
XLogP4.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone with MolForge

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Related Compounds

(2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 142111991
1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69210980
1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214750
(2E)-1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 22290800
1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
CID 72628972
(2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290697
1-(1-adamantyl)-2-[3,3,6-trimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69209664
(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-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 22290565
(2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290843
1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69213475

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The IUPAC name of (2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone (CID 22290838) is (2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone.
What is the SMILES notation for (2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The canonical SMILES for (2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone is CNc1cc2c(cc1OC)CC(C)(C)N/C2=C/C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
The InChIKey is MCDCKMSLRLUFMO-KEBDBYFISA-N. The full InChI is InChI=1S/C25H34N2O2/c1-24(2)14-18-8-22(29-4)21(26-3)9-19(18)20(27-24)10-23(28)25-11-15-5-16(12-25)7-17(6-15)13-25/h8-10,15-17,26-27H,5-7,11-14H2,1-4H3/b20-10+.
What are the key properties of (2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone?
(2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone has a molecular weight of 394.56 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone is sourced from PubChem (CID 22290838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).