3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine

C16H29N3 — CID 176569151

IUPAC3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)N1CC(C2CNC3NCCCC32)=C[C@@H](C)C1
InChIInChI=1S/C16H29N3/c1-11(2)19-9-12(3)7-13(10-19)15-8-18-16-14(15)5-4-6-17-16/h7,11-12,14-18H,4-6,8-10H2,1-3H3/t12-,14?,15?,16?/m1/s1
InChIKeyHNBZITQCJYJKKH-YTIJQFLQSA-N
MW263.43 g/mol
LogP1.82
Rot. Bonds2

About 3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine

3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 176569151) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
PubChem CID176569151
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
SMILESCC(C)N1CC(C2CNC3NCCCC32)=C[C@@H](C)C1
InChIInChI=1S/C16H29N3/c1-11(2)19-9-12(3)7-13(10-19)15-8-18-16-14(15)5-4-6-17-16/h7,11-12,14-18H,4-6,8-10H2,1-3H3/t12-,14?,15?,16?/m1/s1
InChIKeyHNBZITQCJYJKKH-YTIJQFLQSA-N
XLogP1.82
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

2-Fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 118448242
6-[6-(4-Fluoro-3-methylcyclohexyl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 123991766
(6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 139453699
2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine
CID 163646793
Octahydro-1h-imidazo[2,1-j]quinoline
CID 166611130
5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 89098721
4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine
CID 139617172
Ethane;1-[(4-ethylcyclohexa-1,3-dien-1-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 144327125
2-[1-(1,5-Dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine
CID 155264188
2-tert-butyl-7-methyl-1-(piperidin-4-ylmethyl)-3,3a,6,7a-tetrahydro-2H-pyrrolo[2,3-b]pyridine
CID 156293746
6-(Cyclohexen-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 175288420
6-[(3R)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569091

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine (CID 176569151) is 3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine is CC(C)N1CC(C2CNC3NCCCC32)=C[C@@H](C)C1.
What is the InChIKey of 3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HNBZITQCJYJKKH-YTIJQFLQSA-N. The full InChI is InChI=1S/C16H29N3/c1-11(2)19-9-12(3)7-13(10-19)15-8-18-16-14(15)5-4-6-17-16/h7,11-12,14-18H,4-6,8-10H2,1-3H3/t12-,14?,15?,16?/m1/s1.
What are the key properties of 3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 263.43 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 176569151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).