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

C19H36N2O — CID 156675292

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
SMILESCOC1CCCC(CN2CCCC3CC(C(C)(C)C)NC32)C1
InChIInChI=1S/C19H36N2O/c1-19(2,3)17-12-15-8-6-10-21(18(15)20-17)13-14-7-5-9-16(11-14)22-4/h14-18,20H,5-13H2,1-4H3
InChIKeyHITFADUXWSUOJC-UHFFFAOYSA-N
MW308.51 g/mol
LogP3.64
Rot. Bonds3

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

2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine (PubChem CID 156675292) has the molecular formula C19H36N2O and a molecular weight of 308.51 g/mol. Its IUPAC name is 2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
PubChem CID156675292
Molecular FormulaC19H36N2O
Molecular Weight308.51 g/mol
Exact Mass308.28
IUPAC Name2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
SMILESCOC1CCCC(CN2CCCC3CC(C(C)(C)C)NC32)C1
InChIInChI=1S/C19H36N2O/c1-19(2,3)17-12-15-8-6-10-21(18(15)20-17)13-14-7-5-9-16(11-14)22-4/h14-18,20H,5-13H2,1-4H3
InChIKeyHITFADUXWSUOJC-UHFFFAOYSA-N
XLogP3.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine?
The IUPAC name of 2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine (CID 156675292) is 2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine is COC1CCCC(CN2CCCC3CC(C(C)(C)C)NC32)C1.
What is the InChIKey of 2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine?
The InChIKey is HITFADUXWSUOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O/c1-19(2,3)17-12-15-8-6-10-21(18(15)20-17)13-14-7-5-9-16(11-14)22-4/h14-18,20H,5-13H2,1-4H3.
What are the key properties of 2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine?
2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine has a molecular weight of 308.51 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[(3-methoxycyclohexyl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 156675292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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