6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one

C99H93Cl3N6O21 — CID 158320186

IUPAC6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one
SMILESCOCCC(C(=O)Cc1ccc2c(c1)cc1n2C2(CCC2)OC1=O)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O.COCC[C@@H](C(=O)Cc1ccc2c(c1)cc1n2C2(CCC2)OC1=O)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O.COCC[C@H](C(=O)Cc1ccc2c(c1)cc1n2C2(CCC2)OC1=O)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O
InChIInChI=1S/3C33H31ClN2O7/c3*1-19(37)23-7-6-22(34)16-24(23)25-17-31(39)35(18-30(25)42-3)27(9-12-41-2)29(38)14-20-5-8-26-21(13-20)15-28-32(40)43-33(36(26)28)10-4-11-33/h3*5-8,13,15-18,27H,4,9-12,14H2,1-3H3/t2*27-;/m10./s1
InChIKeyGOTDETDVIMCWRE-PJQMEYDXSA-N
MW1809.21 g/mol
LogP17.19
Rot. Bonds30

About 6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one

6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one (PubChem CID 158320186) has the molecular formula C99H93Cl3N6O21 and a molecular weight of 1809.21 g/mol. Its IUPAC name is 6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one.

Molecular Properties

Compound Name6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one
PubChem CID158320186
Molecular FormulaC99H93Cl3N6O21
Molecular Weight1809.21 g/mol
Exact Mass1806.55
IUPAC Name6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one
SMILESCOCCC(C(=O)Cc1ccc2c(c1)cc1n2C2(CCC2)OC1=O)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O.COCC[C@@H](C(=O)Cc1ccc2c(c1)cc1n2C2(CCC2)OC1=O)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O.COCC[C@H](C(=O)Cc1ccc2c(c1)cc1n2C2(CCC2)OC1=O)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O
InChIInChI=1S/3C33H31ClN2O7/c3*1-19(37)23-7-6-22(34)16-24(23)25-17-31(39)35(18-30(25)42-3)27(9-12-41-2)29(38)14-20-5-8-26-21(13-20)15-28-32(40)43-33(36(26)28)10-4-11-33/h3*5-8,13,15-18,27H,4,9-12,14H2,1-3H3/t2*27-;/m10./s1
InChIKeyGOTDETDVIMCWRE-PJQMEYDXSA-N
XLogP17.19
TPSA317.49 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001809.21
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one with MolForge

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Related Compounds

4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one
CID 159809426
4-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid;4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoic acid
CID 157261062
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylcyclopropyl)-2-oxobutyl]benzoic acid
CID 153073849
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide
CID 147980356
4-[3-[4-[5-chloro-2-(1,3,4-oxadiazol-2-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide
CID 152858501
4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(4-methylsulfonylphenyl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one
CID 158458924
4-[3-[4-[5-chloro-2-(1,3-oxazol-4-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]-2-fluorobenzamide
CID 160580148
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid
CID 147272548
4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one
CID 148909233
4-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-5-methoxy-1-[5-methoxy-1-(2-methylindazol-5-yl)-2-oxopentan-3-yl]pyridin-2-one
CID 147607856
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-N-(3-fluoro-4-methylphenyl)-4-methoxybutanamide
CID 166879666
4-[3-[4-[5-chloro-2-(4-chloroimidazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]benzoic acid
CID 160679709

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one?
The IUPAC name of 6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one (CID 158320186) is 6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one.
What is the SMILES notation for 6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one?
The canonical SMILES for 6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one is COCCC(C(=O)Cc1ccc2c(c1)cc1n2C2(CCC2)OC1=O)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O.COCC[C@@H](C(=O)Cc1ccc2c(c1)cc1n2C2(CCC2)OC1=O)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O.COCC[C@H](C(=O)Cc1ccc2c(c1)cc1n2C2(CCC2)OC1=O)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O.
What is the InChIKey of 6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one?
The InChIKey is GOTDETDVIMCWRE-PJQMEYDXSA-N. The full InChI is InChI=1S/3C33H31ClN2O7/c3*1-19(37)23-7-6-22(34)16-24(23)25-17-31(39)35(18-30(25)42-3)27(9-12-41-2)29(38)14-20-5-8-26-21(13-20)15-28-32(40)43-33(36(26)28)10-4-11-33/h3*5-8,13,15-18,27H,4,9-12,14H2,1-3H3/t2*27-;/m10./s1.
What are the key properties of 6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one?
6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one has a molecular weight of 1809.21 g/mol, XLogP of 17.19, 30 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[(3R)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one;6-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxopentyl]spiro[[1,3]oxazolo[3,4-a]indole-1,1'-cyclobutane]-3-one is sourced from PubChem (CID 158320186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).