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

C16H24N2 — CID 102678792

IUPAC(4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCC(c1ccccc1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C16H24N2/c1-2-16(13-7-4-3-5-8-13)18-11-14-9-6-10-17-15(14)12-18/h3-5,7-8,14-17H,2,6,9-12H2,1H3/t14-,15+,16?/m0/s1
InChIKeyZUVGJQXHDOIKAX-QMRHZFGWSA-N
MW244.38 g/mol
LogP2.82
Rot. Bonds3

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

(4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678792) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678792
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name(4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCC(c1ccccc1)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C16H24N2/c1-2-16(13-7-4-3-5-8-13)18-11-14-9-6-10-17-15(14)12-18/h3-5,7-8,14-17H,2,6,9-12H2,1H3/t14-,15+,16?/m0/s1
InChIKeyZUVGJQXHDOIKAX-QMRHZFGWSA-N
XLogP2.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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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-(4-ethylphenyl)propyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678734
(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
(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
6-[1-(2-ethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678293
6-(1-pyridin-3-ylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678299
6-(1-naphthalen-1-ylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678358
(4aS,7aS)-6-[1-(2-methoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678927
(4aS,7aS)-6-(2-phenylpropylsulfonyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681105
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-phenylpropanamide
CID 102683231

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678792) is (4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CCC(c1ccccc1)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is ZUVGJQXHDOIKAX-QMRHZFGWSA-N. The full InChI is InChI=1S/C16H24N2/c1-2-16(13-7-4-3-5-8-13)18-11-14-9-6-10-17-15(14)12-18/h3-5,7-8,14-17H,2,6,9-12H2,1H3/t14-,15+,16?/m0/s1.
What are the key properties of (4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 244.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(1-phenylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).