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

C18H22N4O4 — CID 167916355

IUPAC3-[(3aS,6aR)-2-(3-oxocyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1H-pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2C[C@@H]3CN(C(=O)C4CCC(=O)C4)C[C@@H]3C2)n[nH]1
InChIInChI=1S/C18H22N4O4/c1-10-4-15(24)16(20-19-10)18(26)22-8-12-6-21(7-13(12)9-22)17(25)11-2-3-14(23)5-11/h4,11-13H,2-3,5-9H2,1H3,(H,19,24)/t11?,12-,13+
InChIKeyRECQVCQOAHOYGN-YHWZYXNKSA-N
MW358.40 g/mol
LogP-0.02
Rot. Bonds2

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

3-[(3aS,6aR)-2-(3-oxocyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1H-pyridazin-4-one (PubChem CID 167916355) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-[(3aS,6aR)-2-(3-oxocyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1H-pyridazin-4-one.

Molecular Properties

Compound Name3-[(3aS,6aR)-2-(3-oxocyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1H-pyridazin-4-one
PubChem CID167916355
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name3-[(3aS,6aR)-2-(3-oxocyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1H-pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2C[C@@H]3CN(C(=O)C4CCC(=O)C4)C[C@@H]3C2)n[nH]1
InChIInChI=1S/C18H22N4O4/c1-10-4-15(24)16(20-19-10)18(26)22-8-12-6-21(7-13(12)9-22)17(25)11-2-3-14(23)5-11/h4,11-13H,2-3,5-9H2,1H3,(H,19,24)/t11?,12-,13+
InChIKeyRECQVCQOAHOYGN-YHWZYXNKSA-N
XLogP-0.02
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aR)-2-(3-oxocyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1H-pyridazin-4-one?
The IUPAC name of 3-[(3aS,6aR)-2-(3-oxocyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1H-pyridazin-4-one (CID 167916355) is 3-[(3aS,6aR)-2-(3-oxocyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1H-pyridazin-4-one.
What is the SMILES notation for 3-[(3aS,6aR)-2-(3-oxocyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1H-pyridazin-4-one?
The canonical SMILES for 3-[(3aS,6aR)-2-(3-oxocyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1H-pyridazin-4-one is Cc1cc(=O)c(C(=O)N2C[C@@H]3CN(C(=O)C4CCC(=O)C4)C[C@@H]3C2)n[nH]1.
What is the InChIKey of 3-[(3aS,6aR)-2-(3-oxocyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1H-pyridazin-4-one?
The InChIKey is RECQVCQOAHOYGN-YHWZYXNKSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-10-4-15(24)16(20-19-10)18(26)22-8-12-6-21(7-13(12)9-22)17(25)11-2-3-14(23)5-11/h4,11-13H,2-3,5-9H2,1H3,(H,19,24)/t11?,12-,13+.
What are the key properties of 3-[(3aS,6aR)-2-(3-oxocyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1H-pyridazin-4-one?
3-[(3aS,6aR)-2-(3-oxocyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1H-pyridazin-4-one has a molecular weight of 358.40 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aR)-2-(3-oxocyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methyl-1H-pyridazin-4-one is sourced from PubChem (CID 167916355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).