6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol

C22H28N2O2 — CID 167300914

IUPAC6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol
SMILESCOC1(Cc2ccccc2)C[C@H]2CN(CCc3ccc(O)cn3)C[C@H]2C1
InChIInChI=1S/C22H28N2O2/c1-26-22(11-17-5-3-2-4-6-17)12-18-15-24(16-19(18)13-22)10-9-20-7-8-21(25)14-23-20/h2-8,14,18-19,25H,9-13,15-16H2,1H3/t18-,19+,22?
InChIKeyOHBUPNPRIKZQSE-QIDMFYOTSA-N
MW352.48 g/mol
LogP3.30
Rot. Bonds6

About 6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol

6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol (PubChem CID 167300914) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol.

Molecular Properties

Compound Name6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol
PubChem CID167300914
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol
SMILESCOC1(Cc2ccccc2)C[C@H]2CN(CCc3ccc(O)cn3)C[C@H]2C1
InChIInChI=1S/C22H28N2O2/c1-26-22(11-17-5-3-2-4-6-17)12-18-15-24(16-19(18)13-22)10-9-20-7-8-21(25)14-23-20/h2-8,14,18-19,25H,9-13,15-16H2,1H3/t18-,19+,22?
InChIKeyOHBUPNPRIKZQSE-QIDMFYOTSA-N
XLogP3.30
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol?
The IUPAC name of 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) is 6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol.
What is the SMILES notation for 6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol?
The canonical SMILES for 6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol is COC1(Cc2ccccc2)C[C@H]2CN(CCc3ccc(O)cn3)C[C@H]2C1.
What is the InChIKey of 6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol?
The InChIKey is OHBUPNPRIKZQSE-QIDMFYOTSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-26-22(11-17-5-3-2-4-6-17)12-18-15-24(16-19(18)13-22)10-9-20-7-8-21(25)14-23-20/h2-8,14,18-19,25H,9-13,15-16H2,1H3/t18-,19+,22?.
What are the key properties of 6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol?
6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol has a molecular weight of 352.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3aS,6aR)-5-benzyl-5-methoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]pyridin-3-ol is sourced from PubChem (CID 167300914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).