(4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride

C7H13ClN2O — CID 138040354

IUPAC(4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride
SMILESCl.O=C1NC[C@@H]2NCCC[C@H]12
InChIInChI=1S/C7H12N2O.ClH/c10-7-5-2-1-3-8-6(5)4-9-7;/h5-6,8H,1-4H2,(H,9,10);1H/t5-,6-;/m0./s1
InChIKeyCDBNEYRYSFWIMZ-GEMLJDPKSA-N
MW176.65 g/mol
LogP-0.09
Rot. Bonds

About (4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride

(4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride (PubChem CID 138040354) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is (4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride.

Molecular Properties

Compound Name(4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride
PubChem CID138040354
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC Name(4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride
SMILESCl.O=C1NC[C@@H]2NCCC[C@H]12
InChIInChI=1S/C7H12N2O.ClH/c10-7-5-2-1-3-8-6(5)4-9-7;/h5-6,8H,1-4H2,(H,9,10);1H/t5-,6-;/m0./s1
InChIKeyCDBNEYRYSFWIMZ-GEMLJDPKSA-N
XLogP-0.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride?
The IUPAC name of (4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride (CID 138040354) is (4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride.
What is the SMILES notation for (4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride?
The canonical SMILES for (4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride is Cl.O=C1NC[C@@H]2NCCC[C@H]12.
What is the InChIKey of (4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride?
The InChIKey is CDBNEYRYSFWIMZ-GEMLJDPKSA-N. The full InChI is InChI=1S/C7H12N2O.ClH/c10-7-5-2-1-3-8-6(5)4-9-7;/h5-6,8H,1-4H2,(H,9,10);1H/t5-,6-;/m0./s1.
What are the key properties of (4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride?
(4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride has a molecular weight of 176.65 g/mol, XLogP of -0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1,2,3,4,4a,6,7,7a-octahydropyrrolo[3,4-b]pyridin-5-one;hydrochloride is sourced from PubChem (CID 138040354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).