3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid

C15H22N4O2 — CID 63155145

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(N2CCCN3CCCC3C2)c(C(=O)O)c1C
InChIInChI=1S/C15H22N4O2/c1-10-11(2)16-17-14(13(10)15(20)21)19-8-4-7-18-6-3-5-12(18)9-19/h12H,3-9H2,1-2H3,(H,20,21)
InChIKeyAWBUVKPHQZFFAY-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.47
Rot. Bonds2

About 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid (PubChem CID 63155145) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid
PubChem CID63155145
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(N2CCCN3CCCC3C2)c(C(=O)O)c1C
InChIInChI=1S/C15H22N4O2/c1-10-11(2)16-17-14(13(10)15(20)21)19-8-4-7-18-6-3-5-12(18)9-19/h12H,3-9H2,1-2H3,(H,20,21)
InChIKeyAWBUVKPHQZFFAY-UHFFFAOYSA-N
XLogP1.47
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid with MolForge

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Related Compounds

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5,6-dimethylpyridazine-4-carboximidamide
CID 79938613
3-(2-azabicyclo[2.2.1]heptan-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 62702869
5,6-dimethyl-3-(3,4,5-trimethylpiperazin-1-yl)pyridazine-4-carboxylic acid
CID 114541183
[5,6-dimethyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyridazin-4-yl]methanamine
CID 63171746
5,6-dimethyl-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyridazine-4-carbothioamide
CID 79928245
3-(1,3-dihydroisoindol-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 62703197
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79396833
3-(2,2-dimethylpyrrolidin-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 63219008
1,3-dimethyl-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrazole-4-carboxylic acid
CID 63170699
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76952249
(9aS)-2-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56893403
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid (CID 63155145) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid is Cc1nnc(N2CCCN3CCCC3C2)c(C(=O)O)c1C.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid?
The InChIKey is AWBUVKPHQZFFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-10-11(2)16-17-14(13(10)15(20)21)19-8-4-7-18-6-3-5-12(18)9-19/h12H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid has a molecular weight of 290.37 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5,6-dimethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 63155145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).