4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one

C16H22N6O3 — CID 167830350

IUPAC4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one
SMILESCc1nc(C(=O)N2C[C@@H]3CN(C(=O)C4(C)CNC(=O)C4)C[C@@H]3C2)n[nH]1
InChIInChI=1S/C16H22N6O3/c1-9-18-13(20-19-9)14(24)21-4-10-6-22(7-11(10)5-21)15(25)16(2)3-12(23)17-8-16/h10-11H,3-8H2,1-2H3,(H,17,23)(H,18,19,20)/t10-,11+,16?
InChIKeyORLSYNMWGOVPHA-SOSAQKQKSA-N
MW346.39 g/mol
LogP-0.83
Rot. Bonds2

About 4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one

4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one (PubChem CID 167830350) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one
PubChem CID167830350
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one
SMILESCc1nc(C(=O)N2C[C@@H]3CN(C(=O)C4(C)CNC(=O)C4)C[C@@H]3C2)n[nH]1
InChIInChI=1S/C16H22N6O3/c1-9-18-13(20-19-9)14(24)21-4-10-6-22(7-11(10)5-21)15(25)16(2)3-12(23)17-8-16/h10-11H,3-8H2,1-2H3,(H,17,23)(H,18,19,20)/t10-,11+,16?
InChIKeyORLSYNMWGOVPHA-SOSAQKQKSA-N
XLogP-0.83
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one?
The IUPAC name of 4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one (CID 167830350) is 4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one is Cc1nc(C(=O)N2C[C@@H]3CN(C(=O)C4(C)CNC(=O)C4)C[C@@H]3C2)n[nH]1.
What is the InChIKey of 4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one?
The InChIKey is ORLSYNMWGOVPHA-SOSAQKQKSA-N. The full InChI is InChI=1S/C16H22N6O3/c1-9-18-13(20-19-9)14(24)21-4-10-6-22(7-11(10)5-21)15(25)16(2)3-12(23)17-8-16/h10-11H,3-8H2,1-2H3,(H,17,23)(H,18,19,20)/t10-,11+,16?.
What are the key properties of 4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one?
4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one has a molecular weight of 346.39 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aS)-2-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 167830350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).