6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one

C46H52N4O10 — CID 174185830

IUPAC6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESO=C1Nc2ccc([C@@H](O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc2CO1.O=C1Nc2ccc([C@H](O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc2CO1
InChIInChI=1S/2C23H26N2O5/c2*26-21(15-6-7-20-16(8-15)13-29-22(27)24-20)12-25-11-17-9-19(10-23(17,28)14-25)30-18-4-2-1-3-5-18/h2*1-8,17,19,21,26,28H,9-14H2,(H,24,27)/t17-,19+,21+,23-;17-,19+,21-,23-/m11/s1
InChIKeyRVTSQXFEFYGLPB-IAQMAOPSSA-N
MW820.94 g/mol
LogP5.37
Rot. Bonds10

About 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one

6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one (PubChem CID 174185830) has the molecular formula C46H52N4O10 and a molecular weight of 820.94 g/mol. Its IUPAC name is 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one
PubChem CID174185830
Molecular FormulaC46H52N4O10
Molecular Weight820.94 g/mol
Exact Mass820.37
IUPAC Name6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESO=C1Nc2ccc([C@@H](O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc2CO1.O=C1Nc2ccc([C@H](O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc2CO1
InChIInChI=1S/2C23H26N2O5/c2*26-21(15-6-7-20-16(8-15)13-29-22(27)24-20)12-25-11-17-9-19(10-23(17,28)14-25)30-18-4-2-1-3-5-18/h2*1-8,17,19,21,26,28H,9-14H2,(H,24,27)/t17-,19+,21+,23-;17-,19+,21-,23-/m11/s1
InChIKeyRVTSQXFEFYGLPB-IAQMAOPSSA-N
XLogP5.37
TPSA182.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500820.94
LogP ≤ 55.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one with MolForge

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Related Compounds

7-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 174185831
6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-8-fluoro-1,4-dihydro-3,1-benzothiazin-2-one
CID 174185814
6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-3,4-dihydro-1H-quinolin-2-one
CID 174185757
6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one
CID 170560850
6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,8-difluoro-1H-quinolin-2-one
CID 170560906
6-[(1S)-2-[(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
CID 170560936
6-[(1R)-2-[(3aS,5S,6aR)-5-(2,5-difluorophenoxy)-3a-hydroxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-quinolin-2-one
CID 170560897
5-[(1S)-2-[(3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one;5-[(1R)-2-[(3aS,4S,5S,6aR)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one;5-[(1S)-2-[(3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one;5-[(1R)-2-[(3aR,4R,5R,6aS)-3a,4-dihydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,3-dihydroindol-2-one
CID 174185886
6-[2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]acetyl]-3,4-dihydro-1H-quinolin-2-one
CID 170560933
benzyl (3aR,5R,6aS)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;benzyl (3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 175798417
(3aR,5R,6aS)-5-(2,4-difluorophenoxy)-2-[(2R)-2-hydroxy-2-[1-(oxan-2-yl)indazol-5-yl]ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol
CID 170560917
(3aS,5S,6aR)-5-(2-fluorophenoxy)-2-[(2R)-2-hydroxy-2-(5-hydroxy-2-pyridinyl)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-ol
CID 170558452

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one?
The IUPAC name of 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one (CID 174185830) is 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one?
The canonical SMILES for 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one is O=C1Nc2ccc([C@@H](O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc2CO1.O=C1Nc2ccc([C@H](O)CN3C[C@H]4C[C@H](Oc5ccccc5)C[C@@]4(O)C3)cc2CO1.
What is the InChIKey of 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one?
The InChIKey is RVTSQXFEFYGLPB-IAQMAOPSSA-N. The full InChI is InChI=1S/2C23H26N2O5/c2*26-21(15-6-7-20-16(8-15)13-29-22(27)24-20)12-25-11-17-9-19(10-23(17,28)14-25)30-18-4-2-1-3-5-18/h2*1-8,17,19,21,26,28H,9-14H2,(H,24,27)/t17-,19+,21+,23-;17-,19+,21-,23-/m11/s1.
What are the key properties of 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one?
6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one has a molecular weight of 820.94 g/mol, XLogP of 5.37, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one;6-[(1R)-2-[(3aS,5S,6aR)-3a-hydroxy-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-hydroxyethyl]-1,4-dihydro-3,1-benzoxazin-2-one is sourced from PubChem (CID 174185830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).