6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one

C46H57N7O6 — CID 167672333

IUPAC6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(N3CCC[C@H]4CCC[C@H]43)ccc21.Cn1c(=O)oc2cc(N3C[C@H]4CCCC[C@H]4C3)ccc21.Cn1c(=O)oc2cc(N3C[C@H]4CNC[C@H]4C3)ccc21
InChIInChI=1S/2C16H20N2O2.C14H17N3O2/c1-17-14-8-7-12(10-15(14)20-16(17)19)18-9-3-5-11-4-2-6-13(11)18;1-17-14-7-6-13(8-15(14)20-16(17)19)18-9-11-4-2-3-5-12(11)10-18;1-16-12-3-2-11(4-13(12)19-14(16)18)17-7-9-5-15-6-10(9)8-17/h7-8,10-11,13H,2-6,9H2,1H3;6-8,11-12H,2-5,9-10H2,1H3;2-4,9-10,15H,5-8H2,1H3/t11-,13-;11-,12+;9-,10+/m1../s1
InChIKeyUHOPOPGOPSRNKL-VSDNOCDMSA-N
MW804.01 g/mol
LogP6.45
Rot. Bonds3

About 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one

6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 167672333) has the molecular formula C46H57N7O6 and a molecular weight of 804.01 g/mol. Its IUPAC name is 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID167672333
Molecular FormulaC46H57N7O6
Molecular Weight804.01 g/mol
Exact Mass803.44
IUPAC Name6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(N3CCC[C@H]4CCC[C@H]43)ccc21.Cn1c(=O)oc2cc(N3C[C@H]4CCCC[C@H]4C3)ccc21.Cn1c(=O)oc2cc(N3C[C@H]4CNC[C@H]4C3)ccc21
InChIInChI=1S/2C16H20N2O2.C14H17N3O2/c1-17-14-8-7-12(10-15(14)20-16(17)19)18-9-3-5-11-4-2-6-13(11)18;1-17-14-7-6-13(8-15(14)20-16(17)19)18-9-11-4-2-3-5-12(11)10-18;1-16-12-3-2-11(4-13(12)19-14(16)18)17-7-9-5-15-6-10(9)8-17/h7-8,10-11,13H,2-6,9H2,1H3;6-8,11-12H,2-5,9-10H2,1H3;2-4,9-10,15H,5-8H2,1H3/t11-,13-;11-,12+;9-,10+/m1../s1
InChIKeyUHOPOPGOPSRNKL-VSDNOCDMSA-N
XLogP6.45
TPSA127.17 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.01
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

(3aR,6aS)-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 156178658
(3aS)-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 156179195
6-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-(3-azaspiro[5.5]undecan-3-yl)-3-methyl-1,3-benzoxazol-2-one;6-(2,7-diazaspiro[3.5]nonan-2-yl)-3-methyl-1,3-benzoxazol-2-one;6-(2,7-diazaspiro[3.5]nonan-7-yl)-3-methyl-1,3-benzoxazol-2-one
CID 167560672
3-[2-(dimethylamino)ethyl]-6-piperazin-1-yl-1,3-benzoxazol-2-one;6-(3,3-dimethylpiperazin-1-yl)-3H-1,3-benzoxazol-2-one;6-(3,3-dimethylpiperazin-1-yl)-3-methyl-1,3-benzoxazol-2-one;3-methyl-6-[(3S)-3-methylpiperazin-1-yl]-1,3-benzoxazol-2-one;3-methyl-6-[(3R)-3-methylpiperazin-1-yl]-1,3-benzoxazol-2-one;3-methyl-6-piperazin-1-yl-1,3-benzoxazol-2-one;6-piperazin-1-yl-3H-1,3-benzoxazol-2-one
CID 167660322
tert-butyl (4aS,7aS)-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-6-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aR,6aS)-2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167685502
6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3H-1,3-benzoxazol-2-one;6-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3H-1,3-benzoxazol-2-one;6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl]-3H-1,3-benzoxazol-2-one;tert-butyl (4aS,7aS)-1-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aR,7aR)-6-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl (3aS,6aR)-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167691129

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one (CID 167672333) is 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(N3CCC[C@H]4CCC[C@H]43)ccc21.Cn1c(=O)oc2cc(N3C[C@H]4CCCC[C@H]4C3)ccc21.Cn1c(=O)oc2cc(N3C[C@H]4CNC[C@H]4C3)ccc21.
What is the InChIKey of 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is UHOPOPGOPSRNKL-VSDNOCDMSA-N. The full InChI is InChI=1S/2C16H20N2O2.C14H17N3O2/c1-17-14-8-7-12(10-15(14)20-16(17)19)18-9-3-5-11-4-2-6-13(11)18;1-17-14-7-6-13(8-15(14)20-16(17)19)18-9-11-4-2-3-5-12(11)10-18;1-16-12-3-2-11(4-13(12)19-14(16)18)17-7-9-5-15-6-10(9)8-17/h7-8,10-11,13H,2-6,9H2,1H3;6-8,11-12H,2-5,9-10H2,1H3;2-4,9-10,15H,5-8H2,1H3/t11-,13-;11-,12+;9-,10+/m1../s1.
What are the key properties of 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one?
6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 804.01 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-3-methyl-1,3-benzoxazol-2-one;6-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 167672333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).