(2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

C23H28BrNO — CID 22290565

IUPAC(2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCC1(C)Cc2cc(Br)ccc2/C(=C\C(=O)C23CC4CC(CC(C4)C2)C3)N1
InChIInChI=1S/C23H28BrNO/c1-22(2)13-17-8-18(24)3-4-19(17)20(25-22)9-21(26)23-10-14-5-15(11-23)7-16(6-14)12-23/h3-4,8-9,14-16,25H,5-7,10-13H2,1-2H3/b20-9+
InChIKeyNXTATVQCDLEOFD-AWQFTUOYSA-N
MW414.39 g/mol
LogP5.50
Rot. Bonds2

About (2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

(2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 22290565) has the molecular formula C23H28BrNO and a molecular weight of 414.39 g/mol. Its IUPAC name is (2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name(2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID22290565
Molecular FormulaC23H28BrNO
Molecular Weight414.39 g/mol
Exact Mass413.14
IUPAC Name(2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCC1(C)Cc2cc(Br)ccc2/C(=C\C(=O)C23CC4CC(CC(C4)C2)C3)N1
InChIInChI=1S/C23H28BrNO/c1-22(2)13-17-8-18(24)3-4-19(17)20(25-22)9-21(26)23-10-14-5-15(11-23)7-16(6-14)12-23/h3-4,8-9,14-16,25H,5-7,10-13H2,1-2H3/b20-9+
InChIKeyNXTATVQCDLEOFD-AWQFTUOYSA-N
XLogP5.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone with MolForge

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Related Compounds

1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69210980
(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
1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
CID 72628972
(2E)-1-(1-adamantyl)-2-[7-(aminomethyl)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290843
(2Z)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 22290782
1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214750
1-(1-adamantyl)-2-[7-[(dimethylamino)methyl]-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69215501
1-(1-adamantyl)-2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69213475
(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
(2E)-1-(1-adamantyl)-2-[6-chloro-3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290697

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of (2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 22290565) is (2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for (2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for (2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is CC1(C)Cc2cc(Br)ccc2/C(=C\C(=O)C23CC4CC(CC(C4)C2)C3)N1.
What is the InChIKey of (2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is NXTATVQCDLEOFD-AWQFTUOYSA-N. The full InChI is InChI=1S/C23H28BrNO/c1-22(2)13-17-8-18(24)3-4-19(17)20(25-22)9-21(26)23-10-14-5-15(11-23)7-16(6-14)12-23/h3-4,8-9,14-16,25H,5-7,10-13H2,1-2H3/b20-9+.
What are the key properties of (2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
(2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 414.39 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 22290565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).