(4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

C10H19N3O — CID 82398749

IUPAC(4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1CCC[C@@H]2C(=O)N(CCN)C[C@H]21
InChIInChI=1S/C10H19N3O/c1-12-5-2-3-8-9(12)7-13(6-4-11)10(8)14/h8-9H,2-7,11H2,1H3/t8-,9+/m0/s1
InChIKeyJAXAVGXOFHBXIT-DTWKUNHWSA-N
MW197.28 g/mol
LogP-0.50
Rot. Bonds2

About (4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one

(4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 82398749) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is (4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
PubChem CID82398749
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name(4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
SMILESCN1CCC[C@@H]2C(=O)N(CCN)C[C@H]21
InChIInChI=1S/C10H19N3O/c1-12-5-2-3-8-9(12)7-13(6-4-11)10(8)14/h8-9H,2-7,11H2,1H3/t8-,9+/m0/s1
InChIKeyJAXAVGXOFHBXIT-DTWKUNHWSA-N
XLogP-0.50
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one 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

Gancidin W
CID 7074739
3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 102892
cyclo(L-Pro-L-Val)
CID 6992261
Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-
CID 98951
(3R,8aS)-Hexahydro-3-(2-methylpropyl)pyrrolo(1,2-a)pyrazine-1,4-dione
CID 927565
3-sec-Butyl-pyrrolopiperazine-1,4-dione
CID 6428988
Cyclo(Ile-Pro)
CID 13654640
(3S,8AR)-3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 7074740
Cyclo(D)-Pro-(D)-Leu
CID 927566
Cyclo(L-Pro-L-Ile)
CID 9990707
(3R,8aS)-Hexahydro-3-(1-methylethyl)pyrrolo(1,2-a)pyrazine-1,4-dione
CID 927560
Cyclo(D)-Pro-(D)-Val
CID 6545869

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one (CID 82398749) is (4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is CN1CCC[C@@H]2C(=O)N(CCN)C[C@H]21.
What is the InChIKey of (4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
The InChIKey is JAXAVGXOFHBXIT-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H19N3O/c1-12-5-2-3-8-9(12)7-13(6-4-11)10(8)14/h8-9H,2-7,11H2,1H3/t8-,9+/m0/s1.
What are the key properties of (4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one?
(4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 197.28 g/mol, XLogP of -0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-(2-aminoethyl)-1-methyl-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 82398749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).