(3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C20H26N4O2 — CID 72937360

IUPAC(3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(N2C[C@H]3CN(CC4CCC4)C[C@@]3(C(=O)O)C2)nc(C)c1C#N
InChIInChI=1S/C20H26N4O2/c1-13-6-18(22-14(2)17(13)7-21)24-10-16-9-23(8-15-4-3-5-15)11-20(16,12-24)19(25)26/h6,15-16H,3-5,8-12H2,1-2H3,(H,25,26)/t16-,20-/m1/s1
InChIKeyHUHLRRXEZGOWJV-OXQOHEQNSA-N
MW354.45 g/mol
LogP2.19
Rot. Bonds4

About (3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72937360) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72937360
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1cc(N2C[C@H]3CN(CC4CCC4)C[C@@]3(C(=O)O)C2)nc(C)c1C#N
InChIInChI=1S/C20H26N4O2/c1-13-6-18(22-14(2)17(13)7-21)24-10-16-9-23(8-15-4-3-5-15)11-20(16,12-24)19(25)26/h6,15-16H,3-5,8-12H2,1-2H3,(H,25,26)/t16-,20-/m1/s1
InChIKeyHUHLRRXEZGOWJV-OXQOHEQNSA-N
XLogP2.19
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-2-(cyclobutylmethyl)-5-pyridazin-3-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 86283637
(3aR,6aR)-2-(cyclobutylmethyl)-5-[4-(trifluoromethyl)-2-pyridinyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72848757
(3R,4S)-1-(5-cyano-4,6-dimethyl-2-pyridinyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163310919
(3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 74249932
(3aS,6aS)-5-[(3-chlorophenyl)methyl]-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133111248
6-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 163309725
6-(4-benzoylpiperazin-1-yl)-2,4-dimethylpyridine-3-carbonitrile
CID 162637403
(3aR,6aR)-5-[(2-chloro-5-fluorophenyl)methyl]-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72896381
(3aR,6aR)-2-(cyclobutylmethyl)-5-(3-cyclopropylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72881737
(3aS,6aR)-2-(cyclopentylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680123
(3aS,6aS)-5-(3-chlorobenzoyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 164639833
(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72903437

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72937360) is (3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1cc(N2C[C@H]3CN(CC4CCC4)C[C@@]3(C(=O)O)C2)nc(C)c1C#N.
What is the InChIKey of (3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is HUHLRRXEZGOWJV-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-13-6-18(22-14(2)17(13)7-21)24-10-16-9-23(8-15-4-3-5-15)11-20(16,12-24)19(25)26/h6,15-16H,3-5,8-12H2,1-2H3,(H,25,26)/t16-,20-/m1/s1.
What are the key properties of (3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(5-cyano-4,6-dimethyl-2-pyridinyl)-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72937360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).