1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

C20H23NO4 — CID 4730795

IUPAC1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N3CCc4ccccc4C3)(C(=O)OC1=O)C2(C)C
InChIInChI=1S/C20H23NO4/c1-18(2)19(3)9-10-20(18,17(24)25-16(19)23)15(22)21-11-8-13-6-4-5-7-14(13)12-21/h4-7H,8-12H2,1-3H3
InChIKeyTYLVIVVYBDQIJJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.47
Rot. Bonds1

About 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione

1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione (PubChem CID 4730795) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
PubChem CID4730795
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N3CCc4ccccc4C3)(C(=O)OC1=O)C2(C)C
InChIInChI=1S/C20H23NO4/c1-18(2)19(3)9-10-20(18,17(24)25-16(19)23)15(22)21-11-8-13-6-4-5-7-14(13)12-21/h4-7H,8-12H2,1-3H3
InChIKeyTYLVIVVYBDQIJJ-UHFFFAOYSA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione with MolForge

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Related Compounds

(1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 98085922
3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
CID 5161748
3,4-dihydro-1H-isoquinolin-2-yl-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
CID 3262290
(1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 6542196
3,4-dihydro-1H-isoquinolin-2-yl-(12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
CID 5178532
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
CID 4729472
(4-amino-3-methyloxolan-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66250974
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 154832968
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-fluorophenyl)cyclopropyl]methanone
CID 110411008
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methylphenyl)sulfonylcyclopropyl]methanone
CID 15997169

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione (CID 4730795) is 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione is CC12CCC(C(=O)N3CCc4ccccc4C3)(C(=O)OC1=O)C2(C)C.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is TYLVIVVYBDQIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-18(2)19(3)9-10-20(18,17(24)25-16(19)23)15(22)21-11-8-13-6-4-5-7-14(13)12-21/h4-7H,8-12H2,1-3H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione?
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 341.41 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 4730795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).