1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol

C17H26N2O2 — CID 102682727

IUPAC1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol
SMILESOC(COCc1ccccc1)CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C17H26N2O2/c20-16(13-21-12-14-5-2-1-3-6-14)10-19-9-15-7-4-8-18-17(15)11-19/h1-3,5-6,15-18,20H,4,7-13H2/t15-,16?,17+/m0/s1
InChIKeyCNHPDLHHOKURAE-RPCGPGEBSA-N
MW290.41 g/mol
LogP1.25
Rot. Bonds6

About 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol

1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol (PubChem CID 102682727) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol
PubChem CID102682727
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol
SMILESOC(COCc1ccccc1)CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C17H26N2O2/c20-16(13-21-12-14-5-2-1-3-6-14)10-19-9-15-7-4-8-18-17(15)11-19/h1-3,5-6,15-18,20H,4,7-13H2/t15-,16?,17+/m0/s1
InChIKeyCNHPDLHHOKURAE-RPCGPGEBSA-N
XLogP1.25
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol with MolForge

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Related Compounds

1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-(2-methoxyethoxy)propan-2-ol
CID 106992738
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 104870048
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]butan-2-ol
CID 102682678
1-(2-hydroxy-3-phenylmethoxypropyl)piperidin-4-ol
CID 60632394
1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-ol
CID 95232047
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21236635
1-(4-methylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 2834350

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol (CID 102682727) is 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol is OC(COCc1ccccc1)CN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol?
The InChIKey is CNHPDLHHOKURAE-RPCGPGEBSA-N. The full InChI is InChI=1S/C17H26N2O2/c20-16(13-21-12-14-5-2-1-3-6-14)10-19-9-15-7-4-8-18-17(15)11-19/h1-3,5-6,15-18,20H,4,7-13H2/t15-,16?,17+/m0/s1.
What are the key properties of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol?
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol has a molecular weight of 290.41 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 102682727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).