(4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine

C9H18N2 — CID 89245909

IUPAC(4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine
SMILESCN1C[C@H]2NCCC[C@@]2(C)C1
InChIInChI=1S/C9H18N2/c1-9-4-3-5-10-8(9)6-11(2)7-9/h8,10H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyPTSCGRYPFDKDCX-BDAKNGLRSA-N
MW154.26 g/mol
LogP0.69
Rot. Bonds

About (4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine

(4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine (PubChem CID 89245909) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is (4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine
PubChem CID89245909
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name(4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine
SMILESCN1C[C@H]2NCCC[C@@]2(C)C1
InChIInChI=1S/C9H18N2/c1-9-4-3-5-10-8(9)6-11(2)7-9/h8,10H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyPTSCGRYPFDKDCX-BDAKNGLRSA-N
XLogP0.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine (CID 89245909) is (4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine is CN1C[C@H]2NCCC[C@@]2(C)C1.
What is the InChIKey of (4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine?
The InChIKey is PTSCGRYPFDKDCX-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H18N2/c1-9-4-3-5-10-8(9)6-11(2)7-9/h8,10H,3-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine?
(4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine has a molecular weight of 154.26 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 89245909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).