1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde

C24H28ClNO2 — CID 72628972

IUPAC1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
SMILESCC1(C)Cc2cc(Cl)c(C=O)cc2C(=CC(=O)C23CC4CC(CC(C4)C2)C3)N1
InChIInChI=1S/C24H28ClNO2/c1-23(2)12-17-7-20(25)18(13-27)6-19(17)21(26-23)8-22(28)24-9-14-3-15(10-24)5-16(4-14)11-24/h6-8,13-16,26H,3-5,9-12H2,1-2H3
InChIKeyYLRDACHXLKZPFK-UHFFFAOYSA-N
MW397.95 g/mol
LogP5.20
Rot. Bonds3

About 1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde

1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde (PubChem CID 72628972) has the molecular formula C24H28ClNO2 and a molecular weight of 397.95 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde.

Molecular Properties

Compound Name1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
PubChem CID72628972
Molecular FormulaC24H28ClNO2
Molecular Weight397.95 g/mol
Exact Mass397.18
IUPAC Name1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
SMILESCC1(C)Cc2cc(Cl)c(C=O)cc2C(=CC(=O)C23CC4CC(CC(C4)C2)C3)N1
InChIInChI=1S/C24H28ClNO2/c1-23(2)12-17-7-20(25)18(13-27)6-19(17)21(26-23)8-22(28)24-9-14-3-15(10-24)5-16(4-14)11-24/h6-8,13-16,26H,3-5,9-12H2,1-2H3
InChIKeyYLRDACHXLKZPFK-UHFFFAOYSA-N
XLogP5.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde?
The IUPAC name of 1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde (CID 72628972) is 1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde.
What is the SMILES notation for 1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde?
The canonical SMILES for 1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde is CC1(C)Cc2cc(Cl)c(C=O)cc2C(=CC(=O)C23CC4CC(CC(C4)C2)C3)N1.
What is the InChIKey of 1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde?
The InChIKey is YLRDACHXLKZPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO2/c1-23(2)12-17-7-20(25)18(13-27)6-19(17)21(26-23)8-22(28)24-9-14-3-15(10-24)5-16(4-14)11-24/h6-8,13-16,26H,3-5,9-12H2,1-2H3.
What are the key properties of 1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde?
1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde has a molecular weight of 397.95 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)-2-oxoethylidene]-6-chloro-3,3-dimethyl-2,4-dihydroisoquinoline-7-carbaldehyde is sourced from PubChem (CID 72628972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).