1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid

C25H31NO4 — CID 69214750

IUPAC1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)C(=CC(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C25H31NO4/c1-24(2)13-17-7-21(30-3)19(23(28)29)8-18(17)20(26-24)9-22(27)25-10-14-4-15(11-25)6-16(5-14)12-25/h7-9,14-16,26H,4-6,10-13H2,1-3H3,(H,28,29)
InChIKeyGJNCVTILBCEJOD-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.44
Rot. Bonds4

About 1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid

1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid (PubChem CID 69214750) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
PubChem CID69214750
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)C(=CC(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2
InChIInChI=1S/C25H31NO4/c1-24(2)13-17-7-21(30-3)19(23(28)29)8-18(17)20(26-24)9-22(27)25-10-14-4-15(11-25)6-16(5-14)12-25/h7-9,14-16,26H,4-6,10-13H2,1-3H3,(H,28,29)
InChIKeyGJNCVTILBCEJOD-UHFFFAOYSA-N
XLogP4.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid?
The IUPAC name of 1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid (CID 69214750) is 1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid?
The canonical SMILES for 1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid is COc1cc2c(cc1C(=O)O)C(=CC(=O)C13CC4CC(CC(C4)C1)C3)NC(C)(C)C2.
What is the InChIKey of 1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid?
The InChIKey is GJNCVTILBCEJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-24(2)13-17-7-21(30-3)19(23(28)29)8-18(17)20(26-24)9-22(27)25-10-14-4-15(11-25)6-16(5-14)12-25/h7-9,14-16,26H,4-6,10-13H2,1-3H3,(H,28,29).
What are the key properties of 1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid?
1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid has a molecular weight of 409.53 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid is sourced from PubChem (CID 69214750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).