4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one

C12H18N4O — CID 158094764

IUPAC4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one
SMILESCc1c(N2C[C@H]3CCCN[C@H]3C2)cn[nH]c1=O
InChIInChI=1S/C12H18N4O/c1-8-11(5-14-15-12(8)17)16-6-9-3-2-4-13-10(9)7-16/h5,9-10,13H,2-4,6-7H2,1H3,(H,15,17)/t9-,10+/m1/s1
InChIKeyFONNADSXCSFDNL-ZJUUUORDSA-N
MW234.30 g/mol
LogP0.27
Rot. Bonds1

About 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one

4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one (PubChem CID 158094764) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one
PubChem CID158094764
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one
SMILESCc1c(N2C[C@H]3CCCN[C@H]3C2)cn[nH]c1=O
InChIInChI=1S/C12H18N4O/c1-8-11(5-14-15-12(8)17)16-6-9-3-2-4-13-10(9)7-16/h5,9-10,13H,2-4,6-7H2,1H3,(H,15,17)/t9-,10+/m1/s1
InChIKeyFONNADSXCSFDNL-ZJUUUORDSA-N
XLogP0.27
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one with MolForge

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Related Compounds

5-chloro-4-(3-pyrrolidin-2-ylpiperidin-1-yl)-1H-pyridazin-6-one
CID 80746634
6-[5-(5-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793653
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,6-dimethylpyridine-3-carboxamide
CID 102683662
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide
CID 102683494
(4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683732
6-pyrazin-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683459
(4aR,7aR)-6-(6-chloro-3-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 87137232
6-naphthalen-1-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 66770986
6-(5-methyl-6-phenylpyrimidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 141392231
3-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-propylpyrazin-2-one
CID 102683989
(4aS,7aS)-6-(6-methyl-3-nitro-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683949
ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate
CID 102683581

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one?
The IUPAC name of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one (CID 158094764) is 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one?
The canonical SMILES for 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one is Cc1c(N2C[C@H]3CCCN[C@H]3C2)cn[nH]c1=O.
What is the InChIKey of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one?
The InChIKey is FONNADSXCSFDNL-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18N4O/c1-8-11(5-14-15-12(8)17)16-6-9-3-2-4-13-10(9)7-16/h5,9-10,13H,2-4,6-7H2,1H3,(H,15,17)/t9-,10+/m1/s1.
What are the key properties of 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one?
4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one has a molecular weight of 234.30 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 158094764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).