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

C17H26N2 — CID 102678958

IUPAC(4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1ccc(C(C)N2C[C@@H]3CCCN[C@@H]3C2)c(C)c1
InChIInChI=1S/C17H26N2/c1-12-6-7-16(13(2)9-12)14(3)19-10-15-5-4-8-18-17(15)11-19/h6-7,9,14-15,17-18H,4-5,8,10-11H2,1-3H3/t14?,15-,17+/m0/s1
InChIKeyNZSWMRJAUPUTDO-IGGKNEPZSA-N
MW258.41 g/mol
LogP3.05
Rot. Bonds2

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

(4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678958) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678958
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name(4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1ccc(C(C)N2C[C@@H]3CCCN[C@@H]3C2)c(C)c1
InChIInChI=1S/C17H26N2/c1-12-6-7-16(13(2)9-12)14(3)19-10-15-5-4-8-18-17(15)11-19/h6-7,9,14-15,17-18H,4-5,8,10-11H2,1-3H3/t14?,15-,17+/m0/s1
InChIKeyNZSWMRJAUPUTDO-IGGKNEPZSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678696
(4aS,7aS)-6-[1-(2,4-dimethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678758
(4aS,7aS)-6-[1-(2-methoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678927
(4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 66771891
6-[1-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678672
6-(1-naphthalen-1-ylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678358
(4aS,7aS)-6-[1-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678911
6-[1-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678537
6-[1-(2-ethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678293
(4aS,7aS)-6-[1-(4-propan-2-yloxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678943
6-(1-pyridin-3-ylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678299

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678958) is (4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Cc1ccc(C(C)N2C[C@@H]3CCCN[C@@H]3C2)c(C)c1.
What is the InChIKey of (4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is NZSWMRJAUPUTDO-IGGKNEPZSA-N. The full InChI is InChI=1S/C17H26N2/c1-12-6-7-16(13(2)9-12)14(3)19-10-15-5-4-8-18-17(15)11-19/h6-7,9,14-15,17-18H,4-5,8,10-11H2,1-3H3/t14?,15-,17+/m0/s1.
What are the key properties of (4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 258.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).