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

C11H22N2 — CID 58438441

IUPAC(4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCC(C)N1CCC[C@]2(C)CNC[C@H]12
InChIInChI=1S/C11H22N2/c1-9(2)13-6-4-5-11(3)8-12-7-10(11)13/h9-10,12H,4-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyIROLXHKTEHECHP-WDEREUQCSA-N
MW182.31 g/mol
LogP1.47
Rot. Bonds1

About (4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[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 (PubChem CID 58438441) has the molecular formula C11H22N2 and a molecular weight of 182.31 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.

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
PubChem CID58438441
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name(4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCC(C)N1CCC[C@]2(C)CNC[C@H]12
InChIInChI=1S/C11H22N2/c1-9(2)13-6-4-5-11(3)8-12-7-10(11)13/h9-10,12H,4-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyIROLXHKTEHECHP-WDEREUQCSA-N
XLogP1.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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?
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 (CID 58438441) is (4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[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?
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 is 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?
The InChIKey is IROLXHKTEHECHP-WDEREUQCSA-N. The full InChI is InChI=1S/C11H22N2/c1-9(2)13-6-4-5-11(3)8-12-7-10(11)13/h9-10,12H,4-8H2,1-3H3/t10-,11+/m0/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?
(4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 182.31 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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 is sourced from PubChem (CID 58438441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).