3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid

C20H27NO3 — CID 4729472

IUPAC3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C)(C(=O)N2CCc3ccccc3C2)C1(C)C
InChIInChI=1S/C20H27NO3/c1-18(2)19(3,10-11-20(18,4)17(23)24)16(22)21-12-9-14-7-5-6-8-15(14)13-21/h5-8H,9-13H2,1-4H3,(H,23,24)
InChIKeyMORZYQWWJKQYTL-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.49
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid (PubChem CID 4729472) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
PubChem CID4729472
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C)(C(=O)N2CCc3ccccc3C2)C1(C)C
InChIInChI=1S/C20H27NO3/c1-18(2)19(3,10-11-20(18,4)17(23)24)16(22)21-12-9-14-7-5-6-8-15(14)13-21/h5-8H,9-13H2,1-4H3,(H,23,24)
InChIKeyMORZYQWWJKQYTL-UHFFFAOYSA-N
XLogP3.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 6542196
(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
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 154832968
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
(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
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
(3-methylpyrrolidin-3-yl)-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 55164845

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid (CID 4729472) is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCC(C)(C(=O)N2CCc3ccccc3C2)C1(C)C.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid?
The InChIKey is MORZYQWWJKQYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-18(2)19(3,10-11-20(18,4)17(23)24)16(22)21-12-9-14-7-5-6-8-15(14)13-21/h5-8H,9-13H2,1-4H3,(H,23,24).
What are the key properties of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid?
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 4729472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).