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

C22H29NO4 — CID 69214676

IUPAC1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)C(=CC(=O)C1CCCCCC1)NC(C)(C)C2
InChIInChI=1S/C22H29NO4/c1-22(2)13-15-10-20(27-3)17(21(25)26)11-16(15)18(23-22)12-19(24)14-8-6-4-5-7-9-14/h10-12,14,23H,4-9,13H2,1-3H3,(H,25,26)
InChIKeyCEXDPDULPDFGJB-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.20
Rot. Bonds4

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

1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid (PubChem CID 69214676) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
PubChem CID69214676
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)C(=CC(=O)C1CCCCCC1)NC(C)(C)C2
InChIInChI=1S/C22H29NO4/c1-22(2)13-15-10-20(27-3)17(21(25)26)11-16(15)18(23-22)12-19(24)14-8-6-4-5-7-9-14/h10-12,14,23H,4-9,13H2,1-3H3,(H,25,26)
InChIKeyCEXDPDULPDFGJB-UHFFFAOYSA-N
XLogP4.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid with MolForge

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Related Compounds

1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214750
(2Z)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 22290782
2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 69212498
2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-piperidin-1-ylethanone
CID 3076876
1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69214401
1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69212015
1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212093
2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone
CID 69213567
(2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290928
1-(1-adamantyl)-2-(7-bromo-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69210980
4-[2-(7-cyclopentyloxy-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzonitrile
CID 69213735
(2Z)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone;hydron;chloride
CID 5389014

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid?
The IUPAC name of 1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid (CID 69214676) is 1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid?
The canonical SMILES for 1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid is COc1cc2c(cc1C(=O)O)C(=CC(=O)C1CCCCCC1)NC(C)(C)C2.
What is the InChIKey of 1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid?
The InChIKey is CEXDPDULPDFGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-22(2)13-15-10-20(27-3)17(21(25)26)11-16(15)18(23-22)12-19(24)14-8-6-4-5-7-9-14/h10-12,14,23H,4-9,13H2,1-3H3,(H,25,26).
What are the key properties of 1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid?
1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid has a molecular weight of 371.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid is sourced from PubChem (CID 69214676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).