2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

C25H33N3O — CID 69113967

IUPAC2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESOC1(c2ccc(CCN3CCCC3)nc2)CCC2CN(Cc3ccccc3)CC21
InChIInChI=1S/C25H33N3O/c29-25(22-8-9-23(26-16-22)11-15-27-13-4-5-14-27)12-10-21-18-28(19-24(21)25)17-20-6-2-1-3-7-20/h1-3,6-9,16,21,24,29H,4-5,10-15,17-19H2
InChIKeyMIBWKJYLWIFNKI-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.45
Rot. Bonds6

About 2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (PubChem CID 69113967) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
PubChem CID69113967
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESOC1(c2ccc(CCN3CCCC3)nc2)CCC2CN(Cc3ccccc3)CC21
InChIInChI=1S/C25H33N3O/c29-25(22-8-9-23(26-16-22)11-15-27-13-4-5-14-27)12-10-21-18-28(19-24(21)25)17-20-6-2-1-3-7-20/h1-3,6-9,16,21,24,29H,4-5,10-15,17-19H2
InChIKeyMIBWKJYLWIFNKI-UHFFFAOYSA-N
XLogP3.45
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 163996941
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3aS,4S,7aR)-4-phenyl-2-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 162633435
(3aS,4S,6aR)-2-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92598050
3-(2-phenylethyl)-6-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]ethyl]pyridazine
CID 59439101
(3aR,4R,6aS)-4-(5-methyl-2-pyridinyl)-2-[(4-pyrimidin-2-yloxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559202
(3aS,4S,6aR)-2-[(2,3-dichlorophenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 95852217
(3aR,4R,7aS)-4-phenyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135099951
1-[[(1-benzylpiperidin-3-yl)amino]methyl]cyclopentan-1-ol
CID 65105573
4-(4-fluorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961088
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol
CID 167300914

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The IUPAC name of 2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (CID 69113967) is 2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for 2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The canonical SMILES for 2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is OC1(c2ccc(CCN3CCCC3)nc2)CCC2CN(Cc3ccccc3)CC21.
What is the InChIKey of 2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The InChIKey is MIBWKJYLWIFNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c29-25(22-8-9-23(26-16-22)11-15-27-13-4-5-14-27)12-10-21-18-28(19-24(21)25)17-20-6-2-1-3-7-20/h1-3,6-9,16,21,24,29H,4-5,10-15,17-19H2.
What are the key properties of 2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol has a molecular weight of 391.56 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 69113967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).