3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone

C17H22N2O — CID 81422561

IUPAC3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CN1)N1CC2CCCC2C1
InChIInChI=1S/C17H22N2O/c20-17(19-10-14-6-3-7-15(14)11-19)16-8-12-4-1-2-5-13(12)9-18-16/h1-2,4-5,14-16,18H,3,6-11H2
InChIKeyFLPBQAQITMYUCE-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.96
Rot. Bonds1

About 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (PubChem CID 81422561) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
PubChem CID81422561
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
SMILESO=C(C1Cc2ccccc2CN1)N1CC2CCCC2C1
InChIInChI=1S/C17H22N2O/c20-17(19-10-14-6-3-7-15(14)11-19)16-8-12-4-1-2-5-13(12)9-18-16/h1-2,4-5,14-16,18H,3,6-11H2
InChIKeyFLPBQAQITMYUCE-UHFFFAOYSA-N
XLogP1.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
[3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220385
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 104958576
[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 104937385
4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63720034
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 61165664
[3-(dimethylamino)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 63166926
(3-hydroxy-4-methylpiperidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 102957156

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone (CID 81422561) is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is O=C(C1Cc2ccccc2CN1)N1CC2CCCC2C1.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
The InChIKey is FLPBQAQITMYUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c20-17(19-10-14-6-3-7-15(14)11-19)16-8-12-4-1-2-5-13(12)9-18-16/h1-2,4-5,14-16,18H,3,6-11H2.
What are the key properties of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone?
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone has a molecular weight of 270.38 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone is sourced from PubChem (CID 81422561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).