(3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane

C37H76N6 — CID 158188909

IUPAC(3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane
SMILESC.CN1CC[C@@H]2CN(C(C)(C)C)C[C@H]2C1.CN1CC[C@H]2CN(C(C)(C)C)C[C@@H]2C1.CN1CC[C@H]2CN(C(C)(C)C)C[C@H]2C1
InChIInChI=1S/3C12H24N2.CH4/c3*1-12(2,3)14-8-10-5-6-13(4)7-11(10)9-14;/h3*10-11H,5-9H2,1-4H3;1H4/t10-,11+;2*10-,11-;/m010./s1
InChIKeyFZMPWJJUWDVVMC-UIHNTOPASA-N
MW605.06 g/mol
LogP5.64
Rot. Bonds

About (3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane

(3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane (PubChem CID 158188909) has the molecular formula C37H76N6 and a molecular weight of 605.06 g/mol. Its IUPAC name is (3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane.

Molecular Properties

Compound Name(3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane
PubChem CID158188909
Molecular FormulaC37H76N6
Molecular Weight605.06 g/mol
Exact Mass604.61
IUPAC Name(3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane
SMILESC.CN1CC[C@@H]2CN(C(C)(C)C)C[C@H]2C1.CN1CC[C@H]2CN(C(C)(C)C)C[C@@H]2C1.CN1CC[C@H]2CN(C(C)(C)C)C[C@H]2C1
InChIInChI=1S/3C12H24N2.CH4/c3*1-12(2,3)14-8-10-5-6-13(4)7-11(10)9-14;/h3*10-11H,5-9H2,1-4H3;1H4/t10-,11+;2*10-,11-;/m010./s1
InChIKeyFZMPWJJUWDVVMC-UIHNTOPASA-N
XLogP5.64
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.06
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane 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-[2,5-dimethyl-5-(1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)hexan-2-yl]-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 129149440
2-Tert-butyl-9-ethyl-2,9-diazaspiro[4.5]decane;2-tert-butyl-9-methyl-2,9-diazaspiro[4.5]decane;2-tert-butyl-9-propan-2-yl-2,9-diazaspiro[4.5]decane
CID 158650622
2-Tert-butyl-9-ethyl-2,9-diazaspiro[4.5]decane;2-tert-butyl-9-methyl-2,9-diazaspiro[4.5]decane;2-tert-butyl-9-propan-2-yl-2,9-diazaspiro[4.5]decane;methane
CID 158900420
N,N-dimethylpropan-2-amine;bis(1-methyl-2-propan-2-ylpyrrolidine);3-propan-2-yl-1-azabicyclo[2.2.2]octane;1-propan-2-ylpyrrolidine
CID 160436147
1,3-di(propan-2-yl)piperidine;(3R)-1,3-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine
CID 161244900
Bis(1-methyl-2-propan-2-ylpyrrolidine);3-propan-2-yl-1-azabicyclo[2.2.2]octane;1-propan-2-ylpyrrolidine
CID 161515284

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane?
The IUPAC name of (3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane (CID 158188909) is (3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane.
What is the SMILES notation for (3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane?
The canonical SMILES for (3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane is C.CN1CC[C@@H]2CN(C(C)(C)C)C[C@H]2C1.CN1CC[C@H]2CN(C(C)(C)C)C[C@@H]2C1.CN1CC[C@H]2CN(C(C)(C)C)C[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane?
The InChIKey is FZMPWJJUWDVVMC-UIHNTOPASA-N. The full InChI is InChI=1S/3C12H24N2.CH4/c3*1-12(2,3)14-8-10-5-6-13(4)7-11(10)9-14;/h3*10-11H,5-9H2,1-4H3;1H4/t10-,11+;2*10-,11-;/m010./s1.
What are the key properties of (3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane?
(3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane has a molecular weight of 605.06 g/mol, XLogP of 5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aS,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;(3aR,7aR)-2-tert-butyl-5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;methane is sourced from PubChem (CID 158188909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).