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

C11H21N3O — CID 103194956

IUPAC1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNCCCCN1CCCC2C(=O)NCC21
InChIInChI=1S/C11H21N3O/c12-5-1-2-6-14-7-3-4-9-10(14)8-13-11(9)15/h9-10H,1-8,12H2,(H,13,15)
InChIKeyKEPMJBAPYDXLNU-UHFFFAOYSA-N
MW211.31 g/mol
LogP-0.06
Rot. Bonds4

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

1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194956) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194956
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNCCCCN1CCCC2C(=O)NCC21
InChIInChI=1S/C11H21N3O/c12-5-1-2-6-14-7-3-4-9-10(14)8-13-11(9)15/h9-10H,1-8,12H2,(H,13,15)
InChIKeyKEPMJBAPYDXLNU-UHFFFAOYSA-N
XLogP-0.06
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-aminobutyl)-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
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 1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194956) is 1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is NCCCCN1CCCC2C(=O)NCC21.
What is the InChIKey of 1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is KEPMJBAPYDXLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c12-5-1-2-6-14-7-3-4-9-10(14)8-13-11(9)15/h9-10H,1-8,12H2,(H,13,15).
What are the key properties of 1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 211.31 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).