2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol

C25H31N3O — CID 163996941

IUPAC2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESOC1(c2ccc(CCN3C=CCC3)cn2)CCC2CN(Cc3ccccc3)CC21
InChIInChI=1S/C25H31N3O/c29-25(24-9-8-20(16-26-24)11-15-27-13-4-5-14-27)12-10-22-18-28(19-23(22)25)17-21-6-2-1-3-7-21/h1-4,6-9,13,16,22-23,29H,5,10-12,14-15,17-19H2
InChIKeyUFMWQTFDOLSZNX-UHFFFAOYSA-N
MW389.54 g/mol
LogP3.57
Rot. Bonds6

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

2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol (PubChem CID 163996941) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
PubChem CID163996941
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
SMILESOC1(c2ccc(CCN3C=CCC3)cn2)CCC2CN(Cc3ccccc3)CC21
InChIInChI=1S/C25H31N3O/c29-25(24-9-8-20(16-26-24)11-15-27-13-4-5-14-27)12-10-22-18-28(19-23(22)25)17-21-6-2-1-3-7-21/h1-4,6-9,13,16,22-23,29H,5,10-12,14-15,17-19H2
InChIKeyUFMWQTFDOLSZNX-UHFFFAOYSA-N
XLogP3.57
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol with MolForge

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Related Compounds

2-benzyl-4-[6-(2-pyrrolidin-1-ylethyl)-3-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 69113967
(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
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46953551
(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
(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
(3aS,4S,6aR)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559154
4-(4-fluorophenyl)-2-[(2-propylpyrimidin-5-yl)methyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 46961104
(3aS,4S,6aR)-2-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-2-yl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670106
(3aR,4R,6aS)-2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559212
N-[5-[2-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-2-pyridinyl]acetamide
CID 144818980
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3aS,4S,6aR)-2-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methyl-2-pyridinyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol
CID 92559152

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The IUPAC name of 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) is 2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for 2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The canonical SMILES for 2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is OC1(c2ccc(CCN3C=CCC3)cn2)CCC2CN(Cc3ccccc3)CC21.
What is the InChIKey of 2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
The InChIKey is UFMWQTFDOLSZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c29-25(24-9-8-20(16-26-24)11-15-27-13-4-5-14-27)12-10-22-18-28(19-23(22)25)17-21-6-2-1-3-7-21/h1-4,6-9,13,16,22-23,29H,5,10-12,14-15,17-19H2.
What are the key properties of 2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol?
2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol has a molecular weight of 389.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[5-[2-(2,3-dihydropyrrol-1-yl)ethyl]-2-pyridinyl]-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 163996941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).