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

C21H28N2O2 — CID 90686945

IUPAC2-hydroxy-1-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
SMILESO=C(CO)N1CC2C=CC(c3ccc(CCN4CCCC4)cc3)C2C1
InChIInChI=1S/C21H28N2O2/c24-15-21(25)23-13-18-7-8-19(20(18)14-23)17-5-3-16(4-6-17)9-12-22-10-1-2-11-22/h3-8,18-20,24H,1-2,9-15H2
InChIKeyCWADZNFHNGRDGX-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.05
Rot. Bonds5

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

2-hydroxy-1-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (PubChem CID 90686945) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
PubChem CID90686945
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name2-hydroxy-1-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
SMILESO=C(CO)N1CC2C=CC(c3ccc(CCN4CCCC4)cc3)C2C1
InChIInChI=1S/C21H28N2O2/c24-15-21(25)23-13-18-7-8-19(20(18)14-23)17-5-3-16(4-6-17)9-12-22-10-1-2-11-22/h3-8,18-20,24H,1-2,9-15H2
InChIKeyCWADZNFHNGRDGX-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 24966051
bis[4-(2-pyrrolidin-1-ylethyl)phenyl]methanone
CID 57106697
[(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 69113733
2-[4-(2-pyrrolidin-1-ylethyl)phenyl]morpholine
CID 117405594
N-[4-(2-pyrrolidin-1-ylethyl)phenyl]acetamide
CID 60575256
1-[2-(4-chlorophenyl)ethyl]pyrrolidine
CID 22364204
1-[2-(4-ethenylphenyl)ethyl]azetidine
CID 174663360
1-[2-(4-methylphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255457
methyl 2-hydroxy-2-[4-(2-piperidin-1-ylethyl)phenyl]acetate
CID 117444428
1-[2-(4-hydroxysulfanylphenyl)ethyl]piperidine
CID 57495495
1-[4-(2-pyrrolidin-1-ylethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117463972
1-(3,5-dimethylpiperidin-1-yl)-2-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 60505162

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone (CID 90686945) is 2-hydroxy-1-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is O=C(CO)N1CC2C=CC(c3ccc(CCN4CCCC4)cc3)C2C1.
What is the InChIKey of 2-hydroxy-1-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
The InChIKey is CWADZNFHNGRDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-15-21(25)23-13-18-7-8-19(20(18)14-23)17-5-3-16(4-6-17)9-12-22-10-1-2-11-22/h3-8,18-20,24H,1-2,9-15H2.
What are the key properties of 2-hydroxy-1-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone?
2-hydroxy-1-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone has a molecular weight of 340.47 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone is sourced from PubChem (CID 90686945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).