2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride

C22H30Cl2N4O3 — CID 154917186

IUPAC2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride
SMILESCOc1ccc(-c2ccc(C(=O)O)c(N3CC4CNCC4(CN(C)C)C3)n2)cc1.Cl.Cl
InChIInChI=1S/C22H28N4O3.2ClH/c1-25(2)13-22-12-23-10-16(22)11-26(14-22)20-18(21(27)28)8-9-19(24-20)15-4-6-17(29-3)7-5-15;;/h4-9,16,23H,10-14H2,1-3H3,(H,27,28);2*1H
InChIKeyXZPJSUNYMBDQAQ-UHFFFAOYSA-N
MW469.41 g/mol
LogP2.89
Rot. Bonds6

About 2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride

2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride (PubChem CID 154917186) has the molecular formula C22H30Cl2N4O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is 2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride
PubChem CID154917186
Molecular FormulaC22H30Cl2N4O3
Molecular Weight469.41 g/mol
Exact Mass468.17
IUPAC Name2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride
SMILESCOc1ccc(-c2ccc(C(=O)O)c(N3CC4CNCC4(CN(C)C)C3)n2)cc1.Cl.Cl
InChIInChI=1S/C22H28N4O3.2ClH/c1-25(2)13-22-12-23-10-16(22)11-26(14-22)20-18(21(27)28)8-9-19(24-20)15-4-6-17(29-3)7-5-15;;/h4-9,16,23H,10-14H2,1-3H3,(H,27,28);2*1H
InChIKeyXZPJSUNYMBDQAQ-UHFFFAOYSA-N
XLogP2.89
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

2-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 95896523
2-[(3R)-3-(3-amino-3-oxopropyl)piperidin-1-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid
CID 171359553
2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
CID 70746184
6-(4-methoxyphenyl)pyridine-2,3-dicarboxylic acid
CID 16637669
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[1-(4-methoxyphenyl)cyclopropyl]methanone
CID 124994936
3-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 164693245
2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
CID 155494186
2-(4-methoxyphenyl)quinoline-8-carboxylic acid
CID 125495985
1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 84777463
[2-amino-6-(4-methoxyphenyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 83571284
2-(dimethylamino)-1-[(3R)-3-[6-(4-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95810457
(3R)-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 155019919

Frequently Asked Questions

What is the IUPAC name of 2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride?
The IUPAC name of 2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride (CID 154917186) is 2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride.
What is the SMILES notation for 2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride?
The canonical SMILES for 2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride is COc1ccc(-c2ccc(C(=O)O)c(N3CC4CNCC4(CN(C)C)C3)n2)cc1.Cl.Cl.
What is the InChIKey of 2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride?
The InChIKey is XZPJSUNYMBDQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.2ClH/c1-25(2)13-22-12-23-10-16(22)11-26(14-22)20-18(21(27)28)8-9-19(24-20)15-4-6-17(29-3)7-5-15;;/h4-9,16,23H,10-14H2,1-3H3,(H,27,28);2*1H.
What are the key properties of 2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride?
2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride has a molecular weight of 469.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(4-methoxyphenyl)pyridine-3-carboxylic acid;dihydrochloride is sourced from PubChem (CID 154917186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).