4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol

C15H22N2O2 — CID 102678932

IUPAC4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol
SMILESCC(c1ccc(O)cc1O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H22N2O2/c1-10(13-5-4-12(18)7-15(13)19)17-8-11-3-2-6-16-14(11)9-17/h4-5,7,10-11,14,16,18-19H,2-3,6,8-9H2,1H3/t10?,11-,14+/m0/s1
InChIKeyAYVNPPCWEXYVIA-SAQKRVJRSA-N
MW262.35 g/mol
LogP1.84
Rot. Bonds2

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

4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol (PubChem CID 102678932) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol
PubChem CID102678932
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol
SMILESCC(c1ccc(O)cc1O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H22N2O2/c1-10(13-5-4-12(18)7-15(13)19)17-8-11-3-2-6-16-14(11)9-17/h4-5,7,10-11,14,16,18-19H,2-3,6,8-9H2,1H3/t10?,11-,14+/m0/s1
InChIKeyAYVNPPCWEXYVIA-SAQKRVJRSA-N
XLogP1.84
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol (CID 102678932) is 4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol is CC(c1ccc(O)cc1O)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of 4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol?
The InChIKey is AYVNPPCWEXYVIA-SAQKRVJRSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10(13-5-4-12(18)7-15(13)19)17-8-11-3-2-6-16-14(11)9-17/h4-5,7,10-11,14,16,18-19H,2-3,6,8-9H2,1H3/t10?,11-,14+/m0/s1.
What are the key properties of 4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol?
4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol has a molecular weight of 262.35 g/mol, XLogP of 1.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol is sourced from PubChem (CID 102678932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).