(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane

C58H112N8 — CID 160915126

IUPAC(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane
SMILESC1C[C@@H]2CNC[C@@H]2CN1.C1C[C@H]2NCC[C@H]2CN1.CC(C)(C)C1C2CCC1CNC2.CC(C)(C)C1CC2CCC(C1)N2.CC(C)(C)C1CC2CCC(C1)N2.CC(C)(C)C1CC2CCC(C1)N2
InChIInChI=1S/4C11H21N.2C7H14N2/c3*1-11(2,3)8-6-9-4-5-10(7-8)12-9;1-11(2,3)10-8-4-5-9(10)7-12-6-8;1-4-9-7-2-3-8-5-6(1)7;1-2-8-4-7-5-9-3-6(1)7/h4*8-10,12H,4-7H2,1-3H3;2*6-9H,1-5H2/t;;;;2*6-,7+/m....01/s1
InChIKeySRHMDKIFVXNXMP-BSLKREGBSA-N
MW921.59 g/mol
LogP9.74
Rot. Bonds

About (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane

(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane (PubChem CID 160915126) has the molecular formula C58H112N8 and a molecular weight of 921.59 g/mol. Its IUPAC name is (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane
PubChem CID160915126
Molecular FormulaC58H112N8
Molecular Weight921.59 g/mol
Exact Mass920.90
IUPAC Name(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane
SMILESC1C[C@@H]2CNC[C@@H]2CN1.C1C[C@H]2NCC[C@H]2CN1.CC(C)(C)C1C2CCC1CNC2.CC(C)(C)C1CC2CCC(C1)N2.CC(C)(C)C1CC2CCC(C1)N2.CC(C)(C)C1CC2CCC(C1)N2
InChIInChI=1S/4C11H21N.2C7H14N2/c3*1-11(2,3)8-6-9-4-5-10(7-8)12-9;1-11(2,3)10-8-4-5-9(10)7-12-6-8;1-4-9-7-2-3-8-5-6(1)7;1-2-8-4-7-5-9-3-6(1)7/h4*8-10,12H,4-7H2,1-3H3;2*6-9H,1-5H2/t;;;;2*6-,7+/m....01/s1
InChIKeySRHMDKIFVXNXMP-BSLKREGBSA-N
XLogP9.74
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.59
LogP ≤ 59.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;1,2,3,3a,4,5,6,6a-octahydropyrrolo[2,3-c]pyrrole;3-tert-butyl-8-azabicyclo[3.2.1]octane;(5R)-3,6-diazabicyclo[3.2.0]heptane;1,8-diazaspiro[4.5]decane;2,8-diazaspiro[4.5]decane
CID 157086921
1,4-dimethyl-4-(2-methylpropyl)piperidine;2,6-dimethyl-4-(2-methylpropyl)piperidine;4-ethyl-1-methyl-4-(2-methylpropyl)piperidine;1-ethyl-1-(2-methylpropyl)cyclohexane;methane;bis((1S,5R)-8-methyl-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane);8-methyl-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane;1-methyl-4-(2-methylpropyl)azepane;4-methyl-4-(2-methylpropyl)piperidine;bis((1S,5R)-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane);4-(2-methylpropyl)azepane;3-(2-methylpropyl)bicyclo[3.2.1]octane;4-(2-methylpropyl)-1-propylpiperidine
CID 167600755

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane?
The IUPAC name of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane (CID 160915126) is (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane?
The canonical SMILES for (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane is C1C[C@@H]2CNC[C@@H]2CN1.C1C[C@H]2NCC[C@H]2CN1.CC(C)(C)C1C2CCC1CNC2.CC(C)(C)C1CC2CCC(C1)N2.CC(C)(C)C1CC2CCC(C1)N2.CC(C)(C)C1CC2CCC(C1)N2.
What is the InChIKey of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane?
The InChIKey is SRHMDKIFVXNXMP-BSLKREGBSA-N. The full InChI is InChI=1S/4C11H21N.2C7H14N2/c3*1-11(2,3)8-6-9-4-5-10(7-8)12-9;1-11(2,3)10-8-4-5-9(10)7-12-6-8;1-4-9-7-2-3-8-5-6(1)7;1-2-8-4-7-5-9-3-6(1)7/h4*8-10,12H,4-7H2,1-3H3;2*6-9H,1-5H2/t;;;;2*6-,7+/m....01/s1.
What are the key properties of (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane?
(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane has a molecular weight of 921.59 g/mol, XLogP of 9.74, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine;(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,4-c]pyridine;tris(3-tert-butyl-8-azabicyclo[3.2.1]octane);8-tert-butyl-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 160915126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).