(4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C21H42N4 — CID 159821928

IUPAC(4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)N1CCC[C@H]2CNC[C@H]21.CC(C)N1CCC[C@]2(C)CNC[C@H]12
InChIInChI=1S/C11H22N2.C10H20N2/c1-9(2)13-6-4-5-11(3)8-12-7-10(11)13;1-8(2)12-5-3-4-9-6-11-7-10(9)12/h9-10,12H,4-8H2,1-3H3;8-11H,3-7H2,1-2H3/t10-,11+;9-,10+/m00/s1
InChIKeyNMISRUWJMPWJIS-KFUWDVBFSA-N
MW350.60 g/mol
LogP2.55
Rot. Bonds2

About (4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 159821928) has the molecular formula C21H42N4 and a molecular weight of 350.60 g/mol. Its IUPAC name is (4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID159821928
Molecular FormulaC21H42N4
Molecular Weight350.60 g/mol
Exact Mass350.34
IUPAC Name(4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)N1CCC[C@H]2CNC[C@H]21.CC(C)N1CCC[C@]2(C)CNC[C@H]12
InChIInChI=1S/C11H22N2.C10H20N2/c1-9(2)13-6-4-5-11(3)8-12-7-10(11)13;1-8(2)12-5-3-4-9-6-11-7-10(9)12/h9-10,12H,4-8H2,1-3H3;8-11H,3-7H2,1-2H3/t10-,11+;9-,10+/m00/s1
InChIKeyNMISRUWJMPWJIS-KFUWDVBFSA-N
XLogP2.55
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

ethane;1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
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1-(1-cyclopropylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
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2-cyclohexyl-1-propan-2-ylpiperazine
CID 64844464
1-[1-(3,4-dichlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678131
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CID 102678173
1-[1-(2,4,6-trimethylphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678095
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CID 102678205
1-(1-phenylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677894
4-(1-propan-2-ylpyrrolidin-2-yl)piperidine
CID 66273659
4,4-dimethyl-2-(1-propan-2-ylpyrrolidin-2-yl)-1,3-oxazolidine;hydrochloride
CID 117227911
1-[1-(3,4-dimethoxyphenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678044

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 159821928) is (4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(C)N1CCC[C@H]2CNC[C@H]21.CC(C)N1CCC[C@]2(C)CNC[C@H]12.
What is the InChIKey of (4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is NMISRUWJMPWJIS-KFUWDVBFSA-N. The full InChI is InChI=1S/C11H22N2.C10H20N2/c1-9(2)13-6-4-5-11(3)8-12-7-10(11)13;1-8(2)12-5-3-4-9-6-11-7-10(9)12/h9-10,12H,4-8H2,1-3H3;8-11H,3-7H2,1-2H3/t10-,11+;9-,10+/m00/s1.
What are the key properties of (4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 350.60 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;(4aS,7aS)-1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 159821928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).