(1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C20H25NO2 — CID 6542196

IUPAC(1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@]2(C(=O)N3CCc4ccccc4C3)CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C20H25NO2/c1-18(2)19(3)9-10-20(18,12-16(19)22)17(23)21-11-8-14-6-4-5-7-15(14)13-21/h4-7H,8-13H2,1-3H3/t19-,20-/m0/s1
InChIKeyGDTCGBFQPMGYMU-PMACEKPBSA-N
MW311.42 g/mol
LogP3.36
Rot. Bonds1

About (1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 6542196) has the molecular formula C20H25NO2 and a molecular weight of 311.42 g/mol. Its IUPAC name is (1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID6542196
Molecular FormulaC20H25NO2
Molecular Weight311.42 g/mol
Exact Mass311.19
IUPAC Name(1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@]2(C(=O)N3CCc4ccccc4C3)CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C20H25NO2/c1-18(2)19(3)9-10-20(18,12-16(19)22)17(23)21-11-8-14-6-4-5-7-15(14)13-21/h4-7H,8-13H2,1-3H3/t19-,20-/m0/s1
InChIKeyGDTCGBFQPMGYMU-PMACEKPBSA-N
XLogP3.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

(1R,4S)-1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 882253
(1S,4S)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 98085922
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 4730795
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
CID 4729472
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
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
(4-amino-3-methyloxolan-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66250974
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
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 6542196) is (1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@]2(C(=O)N3CCc4ccccc4C3)CC[C@@]1(C)C(=O)C2.
What is the InChIKey of (1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is GDTCGBFQPMGYMU-PMACEKPBSA-N. The full InChI is InChI=1S/C20H25NO2/c1-18(2)19(3)9-10-20(18,12-16(19)22)17(23)21-11-8-14-6-4-5-7-15(14)13-21/h4-7H,8-13H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 311.42 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 6542196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).