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

C18H28N2 — CID 102678734

IUPAC(4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCc1ccc(C(CC)N2C[C@@H]3CCCN[C@@H]3C2)cc1
InChIInChI=1S/C18H28N2/c1-3-14-7-9-15(10-8-14)18(4-2)20-12-16-6-5-11-19-17(16)13-20/h7-10,16-19H,3-6,11-13H2,1-2H3/t16-,17+,18?/m0/s1
InChIKeyHKQBHYMRRWQEKT-MYFVLZFPSA-N
MW272.44 g/mol
LogP3.38
Rot. Bonds4

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

(4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678734) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is (4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678734
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name(4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCc1ccc(C(CC)N2C[C@@H]3CCCN[C@@H]3C2)cc1
InChIInChI=1S/C18H28N2/c1-3-14-7-9-15(10-8-14)18(4-2)20-12-16-6-5-11-19-17(16)13-20/h7-10,16-19H,3-6,11-13H2,1-2H3/t16-,17+,18?/m0/s1
InChIKeyHKQBHYMRRWQEKT-MYFVLZFPSA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)propyl]phenol
CID 102678369
(4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678792
(4aS,7aS)-6-[1-(furan-2-yl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678989
(4aS,7aS)-6-butan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678881
1-[1-[1-(4-ethylphenyl)propyl]azetidin-3-yl]piperazine
CID 66201258
(4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 66771891
(4aS,7aS)-6-benzhydryl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 67445491
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-(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
(4aS,7aS)-6-[1-(4-propan-2-yloxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678943
3-cyclohexyl-1-(1-thiophen-2-ylpropyl)-1,4-diazepane
CID 64942493

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678734) is (4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CCc1ccc(C(CC)N2C[C@@H]3CCCN[C@@H]3C2)cc1.
What is the InChIKey of (4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is HKQBHYMRRWQEKT-MYFVLZFPSA-N. The full InChI is InChI=1S/C18H28N2/c1-3-14-7-9-15(10-8-14)18(4-2)20-12-16-6-5-11-19-17(16)13-20/h7-10,16-19H,3-6,11-13H2,1-2H3/t16-,17+,18?/m0/s1.
What are the key properties of (4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 272.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[1-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).