5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H22N4O3 — CID 156603715

IUPAC5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(N2CC3CN(C(=O)N(C)C)CC3(C(=O)O)C2)ccn1
InChIInChI=1S/C16H22N4O3/c1-11-6-13(4-5-17-11)19-7-12-8-20(15(23)18(2)3)10-16(12,9-19)14(21)22/h4-6,12H,7-10H2,1-3H3,(H,21,22)
InChIKeyYAVXVVLMNXEJDX-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.89
Rot. Bonds2

About 5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 156603715) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID156603715
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(N2CC3CN(C(=O)N(C)C)CC3(C(=O)O)C2)ccn1
InChIInChI=1S/C16H22N4O3/c1-11-6-13(4-5-17-11)19-7-12-8-20(15(23)18(2)3)10-16(12,9-19)14(21)22/h4-6,12H,7-10H2,1-3H3,(H,21,22)
InChIKeyYAVXVVLMNXEJDX-UHFFFAOYSA-N
XLogP0.89
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72847084
3-amino-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325393
(3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133138034
(3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063123
(3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide
CID 125218705
4-(2-carbamoyl-4-pyridinyl)-N,N-dimethylpiperazine-1-carboxamide
CID 133313833
tert-butyl N-methyl-N-[1-(2-methyl-4-pyridinyl)azetidin-3-yl]carbamate
CID 66805338
2-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]propanamide
CID 139934483
(3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72841811
3-methyl-1-(2-methyl-4-pyridinyl)pyrrolidin-3-ol
CID 104924644
[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 22052415
3-hydroxy-1-(2-methyl-4-pyridinyl)piperidine-3-carboxamide
CID 128964534

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of 5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 156603715) is 5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for 5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for 5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1cc(N2CC3CN(C(=O)N(C)C)CC3(C(=O)O)C2)ccn1.
What is the InChIKey of 5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is YAVXVVLMNXEJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-11-6-13(4-5-17-11)19-7-12-8-20(15(23)18(2)3)10-16(12,9-19)14(21)22/h4-6,12H,7-10H2,1-3H3,(H,21,22).
What are the key properties of 5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 318.38 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 156603715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).