(4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C16H28N2O — CID 102899519

IUPAC(4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC1CN[C@@H]2CN(CC3CCC4(CCCC4)O3)C[C@@H]2C1
InChIInChI=1S/C16H28N2O/c1-2-7-16(6-1)8-5-14(19-16)11-18-10-13-4-3-9-17-15(13)12-18/h13-15,17H,1-12H2/t13-,14?,15+/m0/s1
InChIKeyVTFRGQMQVHJYPT-ZHDDOTHNSA-N
MW264.41 g/mol
LogP2.16
Rot. Bonds2

About (4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102899519) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is (4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102899519
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name(4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC1CN[C@@H]2CN(CC3CCC4(CCCC4)O3)C[C@@H]2C1
InChIInChI=1S/C16H28N2O/c1-2-7-16(6-1)8-5-14(19-16)11-18-10-13-4-3-9-17-15(13)12-18/h13-15,17H,1-12H2/t13-,14?,15+/m0/s1
InChIKeyVTFRGQMQVHJYPT-ZHDDOTHNSA-N
XLogP2.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

5-(1-oxaspiro[4.5]decan-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 102848065
(3aS,6aS)-5-[(5,5-dimethyloxolan-2-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 104889620
6-(cyclopropylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678700
3-ethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane
CID 102901669
5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-3,3-difluorooxolan-2-one
CID 106493106
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-ethylmorpholine
CID 102682618
(4aS,7aR)-6-ethyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 124762075
3-chloro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine
CID 102900770
1-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperidin-4-ol
CID 102900018
1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-ol
CID 102848137
3,7-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane
CID 102901677
(2R,6R)-1-(2-methoxyethyl)-2,6-dimethyl-4-[[(2R)-1-oxaspiro[4.5]decan-2-yl]methyl]piperazine
CID 124829482

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102899519) is (4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is C1CN[C@@H]2CN(CC3CCC4(CCCC4)O3)C[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is VTFRGQMQVHJYPT-ZHDDOTHNSA-N. The full InChI is InChI=1S/C16H28N2O/c1-2-7-16(6-1)8-5-14(19-16)11-18-10-13-4-3-9-17-15(13)12-18/h13-15,17H,1-12H2/t13-,14?,15+/m0/s1.
What are the key properties of (4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 264.41 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102899519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).