(4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C16H24N2O — CID 102683220

IUPAC(4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1ccccc1OCCN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C16H24N2O/c1-13-5-2-3-7-16(13)19-10-9-18-11-14-6-4-8-17-15(14)12-18/h2-3,5,7,14-15,17H,4,6,8-12H2,1H3/t14-,15+/m0/s1
InChIKeyQONROBHQVRTDGD-LSDHHAIUSA-N
MW260.38 g/mol
LogP2.06
Rot. Bonds4

About (4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102683220) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102683220
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1ccccc1OCCN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C16H24N2O/c1-13-5-2-3-7-16(13)19-10-9-18-11-14-6-4-8-17-15(14)12-18/h2-3,5,7,14-15,17H,4,6,8-12H2,1H3/t14-,15+/m0/s1
InChIKeyQONROBHQVRTDGD-LSDHHAIUSA-N
XLogP2.06
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-methylphenoxy)ethyl]-3-pyrrolidin-2-ylpiperidine
CID 60978976
6-[2-(2-ethoxyphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682265
1-[2-(2-chlorophenoxy)ethyl]-3-pyrrolidin-2-ylpiperidine
CID 60978835
6-[2-(3-bromophenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682101
6-[(2-methoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678572
(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 104870048
(4aS,7aS)-6-(2-phenylsulfanylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683198
4-methyl-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-3-amine
CID 103576944
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
1-[2-(2-methylphenoxy)ethyl]azepane;hydrochloride
CID 71576016
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
[1-[2-(2-methylphenoxy)ethyl]piperidin-3-yl]methanol
CID 60645197

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102683220) is (4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Cc1ccccc1OCCN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is QONROBHQVRTDGD-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13-5-2-3-7-16(13)19-10-9-18-11-14-6-4-8-17-15(14)12-18/h2-3,5,7,14-15,17H,4,6,8-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of (4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 260.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[2-(2-methylphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102683220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).