(7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C17H26N2 — CID 83668359

IUPAC(7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)[C@@H]1NCC2CCCN(Cc3ccccc3)C21
InChIInChI=1S/C17H26N2/c1-13(2)16-17-15(11-18-16)9-6-10-19(17)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-18H,6,9-12H2,1-2H3/t15?,16-,17?/m0/s1
InChIKeyOQGIPTIWNKLTBJ-CGZBRXJRSA-N
MW258.41 g/mol
LogP2.89
Rot. Bonds3

About (7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

(7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 83668359) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID83668359
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name(7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)[C@@H]1NCC2CCCN(Cc3ccccc3)C21
InChIInChI=1S/C17H26N2/c1-13(2)16-17-15(11-18-16)9-6-10-19(17)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-18H,6,9-12H2,1-2H3/t15?,16-,17?/m0/s1
InChIKeyOQGIPTIWNKLTBJ-CGZBRXJRSA-N
XLogP2.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

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4-(1-benzylpyrrolidin-2-yl)piperidine
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[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
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CID 83823768
(2S)-1-benzyl-2-(dimethoxymethyl)pyrrolidine
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CID 101430325
1-benzyl-2-piperidin-3-ylpiperidine
CID 82380311
(1-benzylpyrrolidin-2-yl)methanediol;hydrochloride
CID 22235333
1-benzyl-N-methylpyrrolidin-2-amine;hydrochloride
CID 172758906
(2S,5S)-1-benzyl-5-methyl-2-propan-2-ylpiperazine
CID 46705371
(3aR,8aR)-4-benzyl-2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine;ethane;molecular hydrogen
CID 178143543

Frequently Asked Questions

What is the IUPAC name of (7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 83668359) is (7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(C)[C@@H]1NCC2CCCN(Cc3ccccc3)C21.
What is the InChIKey of (7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is OQGIPTIWNKLTBJ-CGZBRXJRSA-N. The full InChI is InChI=1S/C17H26N2/c1-13(2)16-17-15(11-18-16)9-6-10-19(17)12-14-7-4-3-5-8-14/h3-5,7-8,13,15-18H,6,9-12H2,1-2H3/t15?,16-,17?/m0/s1.
What are the key properties of (7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
(7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 258.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-benzyl-7-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 83668359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).