2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol

C22H28ClN3O — CID 138385174

IUPAC2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol
SMILESOCCN1CC2CN(Cc3ccncc3Cl)CC2(CCc2ccccc2)C1
InChIInChI=1S/C22H28ClN3O/c23-21-12-24-9-7-19(21)13-26-15-20-14-25(10-11-27)16-22(20,17-26)8-6-18-4-2-1-3-5-18/h1-5,7,9,12,20,27H,6,8,10-11,13-17H2
InChIKeyRXOTYIBRRLYTKR-UHFFFAOYSA-N
MW385.94 g/mol
LogP3.09
Rot. Bonds7

About 2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol

2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol (PubChem CID 138385174) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol
PubChem CID138385174
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol
SMILESOCCN1CC2CN(Cc3ccncc3Cl)CC2(CCc2ccccc2)C1
InChIInChI=1S/C22H28ClN3O/c23-21-12-24-9-7-19(21)13-26-15-20-14-25(10-11-27)16-22(20,17-26)8-6-18-4-2-1-3-5-18/h1-5,7,9,12,20,27H,6,8,10-11,13-17H2
InChIKeyRXOTYIBRRLYTKR-UHFFFAOYSA-N
XLogP3.09
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol with MolForge

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Related Compounds

(5-ethyl-1H-pyrazol-4-yl)-[2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 137339135
1-[3-[(3aR,6aS)-2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one
CID 166623663
[3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 138383245
2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 138387502
5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole
CID 137338520
[4-[(3-chloro-4-pyridinyl)methyl]-6-methylmorpholin-2-yl]methanol
CID 102935735
2-[(1-methylimidazol-2-yl)methyl]-3a-(2-phenylethyl)-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 138387383
(3S)-1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-3-ol
CID 79031489
(1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 157015948
[2-(2-methylbut-2-enyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-methylimidazol-4-yl)methanone
CID 171321538
3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 154917407
[2-(1H-imidazol-5-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-4-yl)methanone
CID 137343800

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol?
The IUPAC name of 2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol (CID 138385174) is 2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol.
What is the SMILES notation for 2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol?
The canonical SMILES for 2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol is OCCN1CC2CN(Cc3ccncc3Cl)CC2(CCc2ccccc2)C1.
What is the InChIKey of 2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol?
The InChIKey is RXOTYIBRRLYTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c23-21-12-24-9-7-19(21)13-26-15-20-14-25(10-11-27)16-22(20,17-26)8-6-18-4-2-1-3-5-18/h1-5,7,9,12,20,27H,6,8,10-11,13-17H2.
What are the key properties of 2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol?
2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol has a molecular weight of 385.94 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol is sourced from PubChem (CID 138385174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).