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

C9H17N3O — CID 103194884

IUPAC1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNCCN1CCCC2C(=O)NCC21
InChIInChI=1S/C9H17N3O/c10-3-5-12-4-1-2-7-8(12)6-11-9(7)13/h7-8H,1-6,10H2,(H,11,13)
InChIKeyDQKRGCQPKHKFOQ-UHFFFAOYSA-N
MW183.25 g/mol
LogP-0.84
Rot. Bonds2

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

1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194884) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194884
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNCCN1CCCC2C(=O)NCC21
InChIInChI=1S/C9H17N3O/c10-3-5-12-4-1-2-7-8(12)6-11-9(7)13/h7-8H,1-6,10H2,(H,11,13)
InChIKeyDQKRGCQPKHKFOQ-UHFFFAOYSA-N
XLogP-0.84
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(2-aminoethyl)-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-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194884) is 1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is NCCN1CCCC2C(=O)NCC21.
What is the InChIKey of 1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DQKRGCQPKHKFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c10-3-5-12-4-1-2-7-8(12)6-11-9(7)13/h7-8H,1-6,10H2,(H,11,13).
What are the key properties of 1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 183.25 g/mol, XLogP of -0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).