[2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone

C23H23ClN4O2 — CID 171143494

IUPAC[2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
SMILESCc1noc(C23CN(Cc4ccc(Cl)cc4)CC2CN(C(=O)c2ccccc2)C3)n1
InChIInChI=1S/C23H23ClN4O2/c1-16-25-22(30-26-16)23-14-27(11-17-7-9-20(24)10-8-17)12-19(23)13-28(15-23)21(29)18-5-3-2-4-6-18/h2-10,19H,11-15H2,1H3
InChIKeyGKMSOLYHMXFNJF-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.56
Rot. Bonds4

About [2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone

[2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone (PubChem CID 171143494) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
PubChem CID171143494
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name[2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
SMILESCc1noc(C23CN(Cc4ccc(Cl)cc4)CC2CN(C(=O)c2ccccc2)C3)n1
InChIInChI=1S/C23H23ClN4O2/c1-16-25-22(30-26-16)23-14-27(11-17-7-9-20(24)10-8-17)12-19(23)13-28(15-23)21(29)18-5-3-2-4-6-18/h2-10,19H,11-15H2,1H3
InChIKeyGKMSOLYHMXFNJF-UHFFFAOYSA-N
XLogP3.56
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone with MolForge

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Related Compounds

[5-(2-methylfuran-3-carbonyl)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-phenylmethanone
CID 171143498
N-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-methylpyridine-4-carboxamide
CID 146073285
1-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-propan-2-ylurea
CID 146073273
N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclobutanecarboxamide
CID 171148838
N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methanesulfonamide
CID 171149004
N-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]cyclopropanesulfonamide
CID 146073341
N-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-ethoxyacetamide
CID 146073257
cyclopropyl-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 156610719
N-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-2-imidazol-1-ylacetamide
CID 146073263
1-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea
CID 171149000
1-[(3aR,5R,6aR)-2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-3-(3-methoxypropyl)urea
CID 146073294
N-[2-benzyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]morpholine-4-sulfonamide
CID 171149001

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The IUPAC name of [2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone (CID 171143494) is [2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone.
What is the SMILES notation for [2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The canonical SMILES for [2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone is Cc1noc(C23CN(Cc4ccc(Cl)cc4)CC2CN(C(=O)c2ccccc2)C3)n1.
What is the InChIKey of [2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
The InChIKey is GKMSOLYHMXFNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-16-25-22(30-26-16)23-14-27(11-17-7-9-20(24)10-8-17)12-19(23)13-28(15-23)21(29)18-5-3-2-4-6-18/h2-10,19H,11-15H2,1H3.
What are the key properties of [2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone?
[2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone has a molecular weight of 422.92 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methyl]-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone is sourced from PubChem (CID 171143494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).