2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one

C22H26N4O3 — CID 170502917

IUPAC2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCCC(=O)N1C[C@@H]2CN(C(=O)Cn3nc(C)ccc3=O)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C22H26N4O3/c1-3-19(27)25-12-17-11-24(13-18(17)22(25)16-7-5-4-6-8-16)21(29)14-26-20(28)10-9-15(2)23-26/h4-10,17-18,22H,3,11-14H2,1-2H3/t17-,18-,22+/m0/s1
InChIKeyRCBHGRHGGRRNRS-NPPFBWRTSA-N
MW394.48 g/mol
LogP1.62
Rot. Bonds4

About 2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one

2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one (PubChem CID 170502917) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one
PubChem CID170502917
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one
SMILESCCC(=O)N1C[C@@H]2CN(C(=O)Cn3nc(C)ccc3=O)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C22H26N4O3/c1-3-19(27)25-12-17-11-24(13-18(17)22(25)16-7-5-4-6-8-16)21(29)14-26-20(28)10-9-15(2)23-26/h4-10,17-18,22H,3,11-14H2,1-2H3/t17-,18-,22+/m0/s1
InChIKeyRCBHGRHGGRRNRS-NPPFBWRTSA-N
XLogP1.62
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one with MolForge

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Related Compounds

1-[(3aR,4S,6aS)-2-(1-cyclopropylpyrrole-2-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170511257
6-methyl-2-[2-oxo-2-[3-(4-phenylpiperazine-1-carbonyl)azetidin-1-yl]ethyl]pyridazin-3-one
CID 92634038
1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 171913808
3-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 171386801
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-6-methylpyridazin-3-one
CID 111101960
1-[(3aR,4S,6aS)-5-(cyclobutanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 170502997
4-[2-[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one;formic acid
CID 171329972
1-[(3aR,4S,6aS)-2-(2-amino-6-methylpyrimidine-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170513177
2-[2-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 133079824
6-methyl-2-[2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 70785679
1-[(3aR,4S,6aS)-5-(furan-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfonylethanone
CID 170506006
6-methyl-2-[2-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 110103740

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one (CID 170502917) is 2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one is CCC(=O)N1C[C@@H]2CN(C(=O)Cn3nc(C)ccc3=O)C[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of 2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
The InChIKey is RCBHGRHGGRRNRS-NPPFBWRTSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-3-19(27)25-12-17-11-24(13-18(17)22(25)16-7-5-4-6-8-16)21(29)14-26-20(28)10-9-15(2)23-26/h4-10,17-18,22H,3,11-14H2,1-2H3/t17-,18-,22+/m0/s1.
What are the key properties of 2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one?
2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one has a molecular weight of 394.48 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 170502917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).