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

C13H26N2O3 — CID 106992738

IUPAC1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H26N2O3/c1-17-5-6-18-10-12(16)8-15-7-11-3-2-4-14-13(11)9-15/h11-14,16H,2-10H2,1H3/t11-,12?,13+/m0/s1
InChIKeyXIQRUAYUWUPCRD-IAMFDIQRSA-N
MW258.36 g/mol
LogP-0.31
Rot. Bonds7

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

1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-(2-methoxyethoxy)propan-2-ol (PubChem CID 106992738) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 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-(2-methoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-(2-methoxyethoxy)propan-2-ol
PubChem CID106992738
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C13H26N2O3/c1-17-5-6-18-10-12(16)8-15-7-11-3-2-4-14-13(11)9-15/h11-14,16H,2-10H2,1H3/t11-,12?,13+/m0/s1
InChIKeyXIQRUAYUWUPCRD-IAMFDIQRSA-N
XLogP-0.31
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-(2-methoxyethoxy)propan-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]butan-2-ol
CID 102682678
(4aS,7aS)-6-[3-(2-methoxyethoxy)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103411168
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-phenylmethoxypropan-2-ol
CID 102682727
6-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 104563880
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-ol
CID 102683276
(3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 103414035
(4aS,7aS)-6-(2-methylbutyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102670935
3-cyclopropyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
CID 64872115
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-methoxyethoxy)propan-2-ol
CID 106992691
1-(4-aminopiperidin-1-yl)-3-(2-methoxyethoxy)propan-2-ol
CID 106988179
1-(3-ethylpyrrolidin-1-yl)-3-(2-methoxyethoxy)propan-2-ol
CID 106992226
1-(4-methoxybutyl)-3-pyrrolidin-2-ylpiperidine
CID 112703556

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-(2-methoxyethoxy)propan-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-(2-methoxyethoxy)propan-2-ol (CID 106992738) is 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-(2-methoxyethoxy)propan-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-(2-methoxyethoxy)propan-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-(2-methoxyethoxy)propan-2-ol is COCCOCC(O)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-(2-methoxyethoxy)propan-2-ol?
The InChIKey is XIQRUAYUWUPCRD-IAMFDIQRSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-17-5-6-18-10-12(16)8-15-7-11-3-2-4-14-13(11)9-15/h11-14,16H,2-10H2,1H3/t11-,12?,13+/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-(2-methoxyethoxy)propan-2-ol?
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-(2-methoxyethoxy)propan-2-ol has a molecular weight of 258.36 g/mol, XLogP of -0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-methoxyethoxy)propan-2-ol is sourced from PubChem (CID 106992738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).