1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone

C16H26N4O — CID 78086838

IUPAC1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCCn1nc(C(C)C)cc1C(=O)N1CC2CCCNC2C1
InChIInChI=1S/C16H26N4O/c1-4-20-15(8-13(18-20)11(2)3)16(21)19-9-12-6-5-7-17-14(12)10-19/h8,11-12,14,17H,4-7,9-10H2,1-3H3
InChIKeyBEJJMBHIXPDVFW-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.85
Rot. Bonds3

About 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone

1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone (PubChem CID 78086838) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
PubChem CID78086838
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCCn1nc(C(C)C)cc1C(=O)N1CC2CCCNC2C1
InChIInChI=1S/C16H26N4O/c1-4-20-15(8-13(18-20)11(2)3)16(21)19-9-12-6-5-7-17-14(12)10-19/h8,11-12,14,17H,4-7,9-10H2,1-3H3
InChIKeyBEJJMBHIXPDVFW-UHFFFAOYSA-N
XLogP1.85
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone with MolForge

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Related Compounds

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1,3-diethylpyrazol-5-yl)methanone
CID 102679909
(3,4-dihydroxypyrrolidin-1-yl)-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 106671806
1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722049
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)methanone
CID 102679903
[(4R)-4-aminoazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 95721521
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(3,5-dibromophenyl)methanone
CID 107973654
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-methylpyrrol-2-yl)methanone
CID 102680206
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 125019919
[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 155836066
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 70715204
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propan-1-one
CID 102679674
[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 125161347

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?
The IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone (CID 78086838) is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone is CCn1nc(C(C)C)cc1C(=O)N1CC2CCCNC2C1.
What is the InChIKey of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?
The InChIKey is BEJJMBHIXPDVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-4-20-15(8-13(18-20)11(2)3)16(21)19-9-12-6-5-7-17-14(12)10-19/h8,11-12,14,17H,4-7,9-10H2,1-3H3.
What are the key properties of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone has a molecular weight of 290.41 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 78086838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).