[(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone

C23H27N5O2 — CID 171915609

IUPAC[(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3CN(CCn4cnnc4)C[C@@H]3[C@H]2c2ccccc2)c(C)o1
InChIInChI=1S/C23H27N5O2/c1-16-10-20(17(2)30-16)23(29)28-12-19-11-26(8-9-27-14-24-25-15-27)13-21(19)22(28)18-6-4-3-5-7-18/h3-7,10,14-15,19,21-22H,8-9,11-13H2,1-2H3/t19-,21-,22+/m0/s1
InChIKeyPLIITDZJIGGNMP-ILWGZMRPSA-N
MW405.50 g/mol
LogP2.93
Rot. Bonds5

About [(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone

[(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 171915609) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID171915609
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name[(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H]3CN(CCn4cnnc4)C[C@@H]3[C@H]2c2ccccc2)c(C)o1
InChIInChI=1S/C23H27N5O2/c1-16-10-20(17(2)30-16)23(29)28-12-19-11-26(8-9-27-14-24-25-15-27)13-21(19)22(28)18-6-4-3-5-7-18/h3-7,10,14-15,19,21-22H,8-9,11-13H2,1-2H3/t19-,21-,22+/m0/s1
InChIKeyPLIITDZJIGGNMP-ILWGZMRPSA-N
XLogP2.93
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone with MolForge

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Related Compounds

[(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
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
[(3aR,4S,6aS)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
CID 171907423
[(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171913555
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 90585567
1-[(3aR,4S,6aS)-4-(3-fluorophenyl)-2-(2-imidazol-1-ylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-ethoxyethanone
CID 171912590
[(3aR,4S,6aS)-2-(1,5-dimethylpyrazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
CID 171386669
2-[(3aR,4S,6aS)-5-(5-methyl-1,2-oxazole-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carboxylic acid
CID 171907241
[(3aR,4R,6aS)-2-(2-methoxyethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrimidin-5-yl)methanone
CID 171907093
(2,5-dimethylfuran-3-yl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 71788591
(2-hydroxyphenyl)-[(2S,3S)-3-methyl-2-phenylazetidin-1-yl]methanone
CID 97092730
2-[(3aR,4R,6aS)-5-(3-methoxybenzoyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetic acid
CID 171915519

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 171915609) is [(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2C[C@@H]3CN(CCn4cnnc4)C[C@@H]3[C@H]2c2ccccc2)c(C)o1.
What is the InChIKey of [(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is PLIITDZJIGGNMP-ILWGZMRPSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-16-10-20(17(2)30-16)23(29)28-12-19-11-26(8-9-27-14-24-25-15-27)13-21(19)22(28)18-6-4-3-5-7-18/h3-7,10,14-15,19,21-22H,8-9,11-13H2,1-2H3/t19-,21-,22+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone?
[(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 405.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-phenyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 171915609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).