(3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C21H32N4O3 — CID 72915090

IUPAC(3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(C3CCN(Cc4ccccn4)CC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C21H32N4O3/c1-28-11-10-24-12-17-13-25(16-21(17,15-24)20(26)27)19-5-8-23(9-6-19)14-18-4-2-3-7-22-18/h2-4,7,17,19H,5-6,8-16H2,1H3,(H,26,27)/t17-,21-/m1/s1
InChIKeyKEGUKDQJHUBQNR-DYESRHJHSA-N
MW388.51 g/mol
LogP1.01
Rot. Bonds7

About (3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72915090) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72915090
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(C3CCN(Cc4ccccn4)CC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C21H32N4O3/c1-28-11-10-24-12-17-13-25(16-21(17,15-24)20(26)27)19-5-8-23(9-6-19)14-18-4-2-3-7-22-18/h2-4,7,17,19H,5-6,8-16H2,1H3,(H,26,27)/t17-,21-/m1/s1
InChIKeyKEGUKDQJHUBQNR-DYESRHJHSA-N
XLogP1.01
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aS)-2-(2-methoxyethyl)-5-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72894643
(3aS,6aS)-2-[(6-methyl-2-pyridinyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72853600
(3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133116768
(3aR,6aS)-2-(2-methoxyethyl)-5-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97452990
oxalic acid;1-phenyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazine
CID 2912739
(3aS,6aS)-2-[2-(2-methylimidazol-1-yl)ethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72837482
2-[4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-1-yl]ethanol
CID 762879
2-[[3-[1-(2-methoxyethyl)-5-methylimidazol-2-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91923872
(3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72893818
(3aR,6aR)-5-cyclopentyl-2-[(2-hydroxy-6-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50963684
(3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72893479
5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156605855

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72915090) is (3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COCCN1C[C@@H]2CN(C3CCN(Cc4ccccn4)CC3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is KEGUKDQJHUBQNR-DYESRHJHSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-28-11-10-24-12-17-13-25(16-21(17,15-24)20(26)27)19-5-8-23(9-6-19)14-18-4-2-3-7-22-18/h2-4,7,17,19H,5-6,8-16H2,1H3,(H,26,27)/t17-,21-/m1/s1.
What are the key properties of (3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 388.51 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(2-methoxyethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72915090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).