[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

C23H25N5O2 — CID 171908147

IUPAC[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3CN(c4ccnc(C)n4)C[C@@H]3[C@H]2c2ccccc2C)on1
InChIInChI=1S/C23H25N5O2/c1-14-6-4-5-7-18(14)22-19-13-27(21-8-9-24-16(3)25-21)11-17(19)12-28(22)23(29)20-10-15(2)26-30-20/h4-10,17,19,22H,11-13H2,1-3H3/t17-,19-,22+/m0/s1
InChIKeyPKGSEQDWAYLTSP-LQBOVUBWSA-N
MW403.49 g/mol
LogP3.34
Rot. Bonds3

About [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 171908147) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID171908147
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3CN(c4ccnc(C)n4)C[C@@H]3[C@H]2c2ccccc2C)on1
InChIInChI=1S/C23H25N5O2/c1-14-6-4-5-7-18(14)22-19-13-27(21-8-9-24-16(3)25-21)11-17(19)12-28(22)23(29)20-10-15(2)26-30-20/h4-10,17,19,22H,11-13H2,1-3H3/t17-,19-,22+/m0/s1
InChIKeyPKGSEQDWAYLTSP-LQBOVUBWSA-N
XLogP3.34
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone with MolForge

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Related Compounds

[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-2-yl)methanone
CID 171911265
[(3aR,4S,6aS)-2-(3-fluoro-2-pyridinyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 171386718
[(3aR,4R,6aS)-4-(2-methylphenyl)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone
CID 171911672
[(3aR,4S,6aR)-4-(2-methylphenyl)-2-(1,3,4-thiadiazol-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 170502609
2-[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 171913047
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1,2-oxazol-5-yl)methanone;hydrochloride
CID 171706818
1-(3-methyl-1,2-oxazole-5-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564086
5-(2-methylpyrimidin-4-yl)-2-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 122141943
[(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 171915540
[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171911149
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-pyridin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
CID 171912361
[(3S,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone;hydrochloride
CID 171709621

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (CID 171908147) is [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is Cc1cc(C(=O)N2C[C@@H]3CN(c4ccnc(C)n4)C[C@@H]3[C@H]2c2ccccc2C)on1.
What is the InChIKey of [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is PKGSEQDWAYLTSP-LQBOVUBWSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-14-6-4-5-7-18(14)22-19-13-27(21-8-9-24-16(3)25-21)11-17(19)12-28(22)23(29)20-10-15(2)26-30-20/h4-10,17,19,22H,11-13H2,1-3H3/t17-,19-,22+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 403.49 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-(2-methylphenyl)-2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 171908147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).