1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C13H21N3O2 — CID 103195451

IUPAC1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2C(=O)CCNC1CC1
InChIInChI=1S/C13H21N3O2/c17-12(5-6-14-9-3-4-9)16-7-1-2-10-11(16)8-15-13(10)18/h9-11,14H,1-8H2,(H,15,18)
InChIKeyZCWLHQBNNIYHPH-UHFFFAOYSA-N
MW251.33 g/mol
LogP-0.13
Rot. Bonds4

About 1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103195451) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103195451
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NCC2C1CCCN2C(=O)CCNC1CC1
InChIInChI=1S/C13H21N3O2/c17-12(5-6-14-9-3-4-9)16-7-1-2-10-11(16)8-15-13(10)18/h9-11,14H,1-8H2,(H,15,18)
InChIKeyZCWLHQBNNIYHPH-UHFFFAOYSA-N
XLogP-0.13
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

Gancidin W
CID 7074739
3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 102892
(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
Cyclo(D)-Pro-(D)-Ile
CID 44566897
(3S,8aR)-3-[(2R)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 44566903
(3S,8aS)-3-[(2R)-butan-2-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 13654639
7-Methyl-octahydropyrrolo(1,2-a)piperazin-6-one
CID 45099425

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103195451) is 1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C1NCC2C1CCCN2C(=O)CCNC1CC1.
What is the InChIKey of 1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ZCWLHQBNNIYHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c17-12(5-6-14-9-3-4-9)16-7-1-2-10-11(16)8-15-13(10)18/h9-11,14H,1-8H2,(H,15,18).
What are the key properties of 1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 251.33 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylamino)propanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103195451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).