N,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide

C12H21N3O2 — CID 103195104

IUPACN,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCCC2C(=O)NCC21
InChIInChI=1S/C12H21N3O2/c1-3-14(4-2)12(17)15-7-5-6-9-10(15)8-13-11(9)16/h9-10H,3-8H2,1-2H3,(H,13,16)
InChIKeyNGIUOKFHQNPROV-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.66
Rot. Bonds2

About N,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide

N,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide (PubChem CID 103195104) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is N,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
PubChem CID103195104
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC NameN,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCCC2C(=O)NCC21
InChIInChI=1S/C12H21N3O2/c1-3-14(4-2)12(17)15-7-5-6-9-10(15)8-13-11(9)16/h9-10H,3-8H2,1-2H3,(H,13,16)
InChIKeyNGIUOKFHQNPROV-UHFFFAOYSA-N
XLogP0.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-Methyl-octahydropyrrolo(1,2-a)piperazin-6-one
CID 45099425
1-N-[1-(cyclopentylmethyl)pyrrolidin-3-yl]piperidine-1,4-dicarboxamide
CID 71989763
(4aS,7aS)-N-(2-methylpropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 97377267
1-[2-(dimethylamino)ethyl]-2-oxo-N-propan-2-yl-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 97493711
1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one
CID 97528501
N-cyclopropyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxamide
CID 118738734
(3R,8aR)-3-(2-methylpropyl)-1,3,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,5-dione
CID 162987928
1-[(3R,8S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl]-3-cyclohexylurea
CID 11865770
(4aR,7aS)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 119031176
rac-(4aR,7aS)-6-methyl-octahydro-1H-pyrrolo[3,4-b]pyridin-5-one
CID 122163742
rac-(4aR,7aS)-octahydro-1H-pyrrolo(3,4-b)pyridin-5-one hydrochloride
CID 138040354
(8aS)-7-(cyclopentanecarbonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 75368409

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The IUPAC name of N,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide (CID 103195104) is N,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide.
What is the SMILES notation for N,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The canonical SMILES for N,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide is CCN(CC)C(=O)N1CCCC2C(=O)NCC21.
What is the InChIKey of N,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
The InChIKey is NGIUOKFHQNPROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-3-14(4-2)12(17)15-7-5-6-9-10(15)8-13-11(9)16/h9-10H,3-8H2,1-2H3,(H,13,16).
What are the key properties of N,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide?
N,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide has a molecular weight of 239.32 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide is sourced from PubChem (CID 103195104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).