2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine

C16H32N4 — CID 156675265

IUPAC2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
SMILESCN1CC(CN2CCCC3CC(C(C)(C)C)NC32)CN1
InChIInChI=1S/C16H32N4/c1-16(2,3)14-8-13-6-5-7-20(15(13)18-14)11-12-9-17-19(4)10-12/h12-15,17-18H,5-11H2,1-4H3
InChIKeyNBJFVVZUBJGFJQ-UHFFFAOYSA-N
MW280.46 g/mol
LogP1.50
Rot. Bonds2

About 2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine

2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine (PubChem CID 156675265) has the molecular formula C16H32N4 and a molecular weight of 280.46 g/mol. Its IUPAC name is 2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
PubChem CID156675265
Molecular FormulaC16H32N4
Molecular Weight280.46 g/mol
Exact Mass280.26
IUPAC Name2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
SMILESCN1CC(CN2CCCC3CC(C(C)(C)C)NC32)CN1
InChIInChI=1S/C16H32N4/c1-16(2,3)14-8-13-6-5-7-20(15(13)18-14)11-12-9-17-19(4)10-12/h12-15,17-18H,5-11H2,1-4H3
InChIKeyNBJFVVZUBJGFJQ-UHFFFAOYSA-N
XLogP1.50
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

2-tert-butyl-7-[(4-chlorocyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
CID 156675284
2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
CID 156675292
5-tert-butyl-1-(cyclopentylmethyl)-2-cyclopropylpiperazine
CID 64841267
1-tert-butyl-3-(6-tert-butylpiperidin-2-yl)piperidine
CID 134524957
1-[(1-methylpiperidin-3-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 139319226
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CID 154601200
5-tert-butyl-1-(cyclopropylmethyl)-2-propan-2-ylpiperazine
CID 64842219
(3aS,5S,6aS)-2,5-ditert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole
CID 161153492
(1-methyldiazinan-4-yl)methanol
CID 84648104
3-tert-butyl-1-[2-(3-methylcyclohexyl)ethyl]piperazine
CID 64952439
5-tert-butyl-1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylpiperazine
CID 64933802
3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane
CID 64948735

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine?
The IUPAC name of 2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine (CID 156675265) is 2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine is CN1CC(CN2CCCC3CC(C(C)(C)C)NC32)CN1.
What is the InChIKey of 2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine?
The InChIKey is NBJFVVZUBJGFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4/c1-16(2,3)14-8-13-6-5-7-20(15(13)18-14)11-12-9-17-19(4)10-12/h12-15,17-18H,5-11H2,1-4H3.
What are the key properties of 2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine?
2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine has a molecular weight of 280.46 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 156675265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).