(4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C17H30N2O — CID 102682694

IUPAC(4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC1CCC2(CC1)CC(N1C[C@@H]3CCCN[C@@H]3C1)CCO2
InChIInChI=1S/C17H30N2O/c1-2-7-17(8-3-1)11-15(6-10-20-17)19-12-14-5-4-9-18-16(14)13-19/h14-16,18H,1-13H2/t14-,15?,16+/m0/s1
InChIKeyYUHXJJJQDTWHKZ-DLDKDUQYSA-N
MW278.44 g/mol
LogP2.55
Rot. Bonds1

About (4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102682694) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is (4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102682694
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name(4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESC1CCC2(CC1)CC(N1C[C@@H]3CCCN[C@@H]3C1)CCO2
InChIInChI=1S/C17H30N2O/c1-2-7-17(8-3-1)11-15(6-10-20-17)19-12-14-5-4-9-18-16(14)13-19/h14-16,18H,1-13H2/t14-,15?,16+/m0/s1
InChIKeyYUHXJJJQDTWHKZ-DLDKDUQYSA-N
XLogP2.55
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4aS,7aS)-6-(2,6-dioxaspiro[4.5]decan-9-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682765
6-(2-ethyl-2-methyloxan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678334
6-(oxolan-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678402
1-(1-oxaspiro[5.5]undecan-4-yl)azetidin-3-amine
CID 79900905
3-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)piperazine
CID 79902020
1-(1-oxaspiro[5.5]undecan-4-yl)-2-pyrrolidin-2-ylpyrrolidine
CID 79901179
6-cyclobutyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678458
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]thiane 1,1-dioxide
CID 102678774
2-[1-(1-oxaspiro[5.5]undecan-4-yl)azetidin-3-yl]acetic acid
CID 79894445
6-(thian-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678235
N-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)piperidin-4-amine
CID 79904478
6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678719

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102682694) is (4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is C1CCC2(CC1)CC(N1C[C@@H]3CCCN[C@@H]3C1)CCO2.
What is the InChIKey of (4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is YUHXJJJQDTWHKZ-DLDKDUQYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-2-7-17(8-3-1)11-15(6-10-20-17)19-12-14-5-4-9-18-16(14)13-19/h14-16,18H,1-13H2/t14-,15?,16+/m0/s1.
What are the key properties of (4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(1-oxaspiro[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 278.44 g/mol, XLogP of 2.55, 1 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[5.5]undecan-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102682694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).