2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone

C20H28N2O2 — CID 111540435

IUPAC2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
SMILESO=C(c1ccc(N2CCC(O)CC2)cc1)N1CCCC2CCCC21
InChIInChI=1S/C20H28N2O2/c23-18-10-13-21(14-11-18)17-8-6-16(7-9-17)20(24)22-12-2-4-15-3-1-5-19(15)22/h6-9,15,18-19,23H,1-5,10-14H2
InChIKeyAJHGWGMWWFDKTH-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.05
Rot. Bonds2

About 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone (PubChem CID 111540435) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
PubChem CID111540435
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
SMILESO=C(c1ccc(N2CCC(O)CC2)cc1)N1CCCC2CCCC21
InChIInChI=1S/C20H28N2O2/c23-18-10-13-21(14-11-18)17-8-6-16(7-9-17)20(24)22-12-2-4-15-3-1-5-19(15)22/h6-9,15,18-19,23H,1-5,10-14H2
InChIKeyAJHGWGMWWFDKTH-UHFFFAOYSA-N
XLogP3.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-sulfanylphenyl)methanone
CID 107031199
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonyl)-1H-pyridin-2-one
CID 65320539
(2-cyclopropylpyrrolidin-1-yl)-(4-fluorophenyl)methanone
CID 110871773
(2-ethylpiperidin-1-yl)-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 111331478
4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 129470732
(2-ethylazepan-1-yl)-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone
CID 71984061
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone (CID 111540435) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone is O=C(c1ccc(N2CCC(O)CC2)cc1)N1CCCC2CCCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone?
The InChIKey is AJHGWGMWWFDKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c23-18-10-13-21(14-11-18)17-8-6-16(7-9-17)20(24)22-12-2-4-15-3-1-5-19(15)22/h6-9,15,18-19,23H,1-5,10-14H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone?
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone has a molecular weight of 328.46 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[4-(4-hydroxypiperidin-1-yl)phenyl]methanone is sourced from PubChem (CID 111540435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).