[(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol

C25H38N2O2 — CID 173143847

IUPAC[(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1CCc1ccc([C@@H]2CC[C@@H]3CN(C4CCCCO4)C[C@@H]32)cc1
InChIInChI=1S/C25H38N2O2/c28-18-22-4-3-13-26(22)14-12-19-6-8-20(9-7-19)23-11-10-21-16-27(17-24(21)23)25-5-1-2-15-29-25/h6-9,21-25,28H,1-5,10-18H2/t21-,22+,23+,24+,25?/m1/s1
InChIKeyYULFDOAHQMAFDU-OFWFYPOHSA-N
MW398.59 g/mol
LogP3.64
Rot. Bonds6

About [(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol (PubChem CID 173143847) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is [(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol
PubChem CID173143847
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name[(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1CCc1ccc([C@@H]2CC[C@@H]3CN(C4CCCCO4)C[C@@H]32)cc1
InChIInChI=1S/C25H38N2O2/c28-18-22-4-3-13-26(22)14-12-19-6-8-20(9-7-19)23-11-10-21-16-27(17-24(21)23)25-5-1-2-15-29-25/h6-9,21-25,28H,1-5,10-18H2/t21-,22+,23+,24+,25?/m1/s1
InChIKeyYULFDOAHQMAFDU-OFWFYPOHSA-N
XLogP3.64
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol with MolForge

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Related Compounds

[(3aR,4R,6aS)-4-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 71197253
[1-(2-phenylethyl)pyrrolidin-2-yl]methanol
CID 13404761
1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(oxan-4-yl)ethanone
CID 71197240
[(2R)-1-(2-phenylethyl)piperidin-2-yl]methanol
CID 26457952
[1-[2-(4-aminophenyl)ethyl]azepan-2-yl]methanol
CID 116634212
2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 24966055
[1-(2-pyridin-4-ylethyl)piperidin-2-yl]methanol
CID 60649309
[(2S)-1-[2-(4-dodecylphenyl)ethyl]pyrrolidin-2-yl]methanol
CID 72735622
4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-2-(2,2,2-trifluoroethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 24965702
[1-(2-pyridin-4-ylethyl)azepan-2-yl]methanol
CID 116637315
[(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 69113733
[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyrazin-2-ylmethanone
CID 69113796

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol (CID 173143847) is [(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1CCc1ccc([C@@H]2CC[C@@H]3CN(C4CCCCO4)C[C@@H]32)cc1.
What is the InChIKey of [(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol?
The InChIKey is YULFDOAHQMAFDU-OFWFYPOHSA-N. The full InChI is InChI=1S/C25H38N2O2/c28-18-22-4-3-13-26(22)14-12-19-6-8-20(9-7-19)23-11-10-21-16-27(17-24(21)23)25-5-1-2-15-29-25/h6-9,21-25,28H,1-5,10-18H2/t21-,22+,23+,24+,25?/m1/s1.
What are the key properties of [(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol has a molecular weight of 398.59 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[4-[(3aR,4R,6aS)-2-(oxan-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]phenyl]ethyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 173143847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).