(3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

C18H25N5O3 — CID 70768667

IUPAC(3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCCc1cc(N2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)nc(N2CCCCC2)n1
InChIInChI=1S/C18H25N5O3/c1-2-12-8-14(21-17(20-12)22-6-4-3-5-7-22)23-9-13-15(24)19-10-18(13,11-23)16(25)26/h8,13H,2-7,9-11H2,1H3,(H,19,24)(H,25,26)/t13-,18+/m0/s1
InChIKeyCBEOMVCSAGBAHB-SCLBCKFNSA-N
MW359.43 g/mol
LogP0.67
Rot. Bonds4

About (3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

(3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (PubChem CID 70768667) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
PubChem CID70768667
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name(3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCCc1cc(N2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)nc(N2CCCCC2)n1
InChIInChI=1S/C18H25N5O3/c1-2-12-8-14(21-17(20-12)22-6-4-3-5-7-22)23-9-13-15(24)19-10-18(13,11-23)16(25)26/h8,13H,2-7,9-11H2,1H3,(H,19,24)(H,25,26)/t13-,18+/m0/s1
InChIKeyCBEOMVCSAGBAHB-SCLBCKFNSA-N
XLogP0.67
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,4R)-1-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 122565251
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CID 70762536
1-[(6R)-4-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97141817
(5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97148136
4-[4-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-1H-pyridazin-6-one
CID 50970168
(5R)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 97155022
(2S)-4-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-methylpiperazine-2-carboxylic acid
CID 95200887
1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95210088
8-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 50970181
(4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 163306327
4-ethyl-2-piperidin-1-yl-6-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]pyrimidine
CID 72850131
(3S,8aS)-2-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337908

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (CID 70768667) is (3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is CCc1cc(N2C[C@H]3C(=O)NC[C@@]3(C(=O)O)C2)nc(N2CCCCC2)n1.
What is the InChIKey of (3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The InChIKey is CBEOMVCSAGBAHB-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-2-12-8-14(21-17(20-12)22-6-4-3-5-7-22)23-9-13-15(24)19-10-18(13,11-23)16(25)26/h8,13H,2-7,9-11H2,1H3,(H,19,24)(H,25,26)/t13-,18+/m0/s1.
What are the key properties of (3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
(3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 70768667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).