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

C19H36N2O — CID 156675292

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(1-methylpyrazolidin-4-yl)methyl]-1,2,3,3a,4,5,6,7a-octahydropyrrolo[2,3-b]pyridine
CID 156675265
1-methoxy-3-(3-methoxycyclohexyl)cyclohexane
CID 140718848
1-methoxy-2-[(3-methoxycyclohexyl)methyl]cyclohexane
CID 174907691
(4aR,8aR)-1-[(4-methoxypyrrolidin-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102726885
1-(3-methoxycyclohexyl)propan-2-ol
CID 79424348
1-(isocyanatomethyl)-3-methoxycyclohexane
CID 86105282
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)cyclohexan-1-amine
CID 63044908
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]cyclohexan-1-amine
CID 63046297
1-(azetidin-3-ylmethyl)-4-methoxy-2-methylpiperidine
CID 130485895
1,6-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 121446270
N,N-dimethyl-5-[5-[(2R)-1-[[3-(trifluoromethoxy)cyclohexyl]methyl]pyrrolidin-2-yl]-1,2,4-oxadiazolidin-3-yl]piperidin-2-amine
CID 162808676

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).