1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone

C22H30N2O — CID 24966051

IUPAC1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1CC2C=CC(c3ccc(CCN4CCCC4C)cc3)C2C1
InChIInChI=1S/C22H30N2O/c1-16-4-3-12-23(16)13-11-18-5-7-19(8-6-18)21-10-9-20-14-24(17(2)25)15-22(20)21/h5-10,16,20-22H,3-4,11-15H2,1-2H3
InChIKeyJCVDRJRWYZJXSA-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.46
Rot. Bonds4

About 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone

1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (PubChem CID 24966051) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
PubChem CID24966051
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
SMILESCC(=O)N1CC2C=CC(c3ccc(CCN4CCCC4C)cc3)C2C1
InChIInChI=1S/C22H30N2O/c1-16-4-3-12-23(16)13-11-18-5-7-19(8-6-18)21-10-9-20-14-24(17(2)25)15-22(20)21/h5-10,16,20-22H,3-4,11-15H2,1-2H3
InChIKeyJCVDRJRWYZJXSA-UHFFFAOYSA-N
XLogP3.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 24966407
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
3-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 69118514
1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 68783100
1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 59635368
1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(oxan-4-yl)ethanone
CID 71197240
[(6R,6aR)-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-cyclopropylmethanone
CID 69129295
[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone
CID 69113796
2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
CID 166770247
5-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-oxazolidin-2-one
CID 42603156
2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 24966055
2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 68783904

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (CID 24966051) is 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is CC(=O)N1CC2C=CC(c3ccc(CCN4CCCC4C)cc3)C2C1.
What is the InChIKey of 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The InChIKey is JCVDRJRWYZJXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O/c1-16-4-3-12-23(16)13-11-18-5-7-19(8-6-18)21-10-9-20-14-24(17(2)25)15-22(20)21/h5-10,16,20-22H,3-4,11-15H2,1-2H3.
What are the key properties of 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone has a molecular weight of 338.50 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 24966051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).