[(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone

C19H22N2O2 — CID 136586705

IUPAC[(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc(Cc2ccccc2)[nH]1)N1CC[C@@H]2CC[C@@H](O)[C@@H]21
InChIInChI=1S/C19H22N2O2/c22-17-9-6-14-10-11-21(18(14)17)19(23)16-8-7-15(20-16)12-13-4-2-1-3-5-13/h1-5,7-8,14,17-18,20,22H,6,9-12H2/t14-,17+,18+/m0/s1
InChIKeySWHUTKMFZXRLOY-BMGDILEWSA-N
MW310.40 g/mol
LogP2.59
Rot. Bonds3

About [(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone

[(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone (PubChem CID 136586705) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is [(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone
PubChem CID136586705
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name[(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc(Cc2ccccc2)[nH]1)N1CC[C@@H]2CC[C@@H](O)[C@@H]21
InChIInChI=1S/C19H22N2O2/c22-17-9-6-14-10-11-21(18(14)17)19(23)16-8-7-15(20-16)12-13-4-2-1-3-5-13/h1-5,7-8,14,17-18,20,22H,6,9-12H2/t14-,17+,18+/m0/s1
InChIKeySWHUTKMFZXRLOY-BMGDILEWSA-N
XLogP2.59
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone with MolForge

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Related Compounds

(5-benzyl-1H-pyrrol-2-yl)-[2-(1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 136563085
1-(5-benzyl-1H-pyrrol-2-yl)ethanone
CID 156581411
(5-benzyl-1H-pyrrol-2-yl)-[3-(triazol-1-yl)piperidin-1-yl]methanone
CID 136565445
5-(3-phenylpropyl)-1H-pyrrole-2-carboxylic acid
CID 57435157
(4-benzylphenyl)-(3,4-dihydroxypiperidin-1-yl)methanone
CID 171558301
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate
CID 145196391
(2-benzylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119637270
[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 56716769
(3S)-3-[[(2S)-2-[(5-benzyl-1H-pyrrole-2-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 22881967
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
[(3S,5S)-3,5-dibenzylpiperazin-1-yl]-phenylmethanone
CID 102468577
5-benzyl-6-oxo-1H-pyridine-2-carboxylic acid
CID 69044636

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone (CID 136586705) is [(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone is O=C(c1ccc(Cc2ccccc2)[nH]1)N1CC[C@@H]2CC[C@@H](O)[C@@H]21.
What is the InChIKey of [(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone?
The InChIKey is SWHUTKMFZXRLOY-BMGDILEWSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-17-9-6-14-10-11-21(18(14)17)19(23)16-8-7-15(20-16)12-13-4-2-1-3-5-13/h1-5,7-8,14,17-18,20,22H,6,9-12H2/t14-,17+,18+/m0/s1.
What are the key properties of [(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone?
[(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone has a molecular weight of 310.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,6aR)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(5-benzyl-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 136586705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).