1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

C24H30BrNO2 — CID 69210980

IUPAC1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCOc1cc2c(cc1Br)C(=CC(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C24H30BrNO2/c1-23(2)13-17-7-21(28-3)19(25)8-18(17)20(26-23)9-22(27)24-10-14-4-15(11-24)6-16(5-14)12-24/h7-9,14-16,26H,4-6,10-13H2,1-3H3
InChIKeyKCRAZTLGFNPGLP-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.51
Rot. Bonds3

About 1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 69210980) has the molecular formula C24H30BrNO2 and a molecular weight of 444.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID69210980
Molecular FormulaC24H30BrNO2
Molecular Weight444.41 g/mol
Exact Mass443.15
IUPAC Name1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCOc1cc2c(cc1Br)C(=CC(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C24H30BrNO2/c1-23(2)13-17-7-21(28-3)19(25)8-18(17)20(26-23)9-22(27)24-10-14-4-15(11-24)6-16(5-14)12-24/h7-9,14-16,26H,4-6,10-13H2,1-3H3
InChIKeyKCRAZTLGFNPGLP-UHFFFAOYSA-N
XLogP5.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 69210980) is 1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is COc1cc2c(cc1Br)C(=CC(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is KCRAZTLGFNPGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrNO2/c1-23(2)13-17-7-21(28-3)19(25)8-18(17)20(26-23)9-22(27)24-10-14-4-15(11-24)6-16(5-14)12-24/h7-9,14-16,26H,4-6,10-13H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 444.41 g/mol, XLogP of 5.51, 3 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-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 69210980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).