2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one

C34H40N6O13S2 — CID 158904351

IUPAC2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one
SMILESCc1cc2c(c([N+](=O)[O-])c1)S(=O)(=O)C(N1CCC3(CC1)OC[C@H](C)O3)=NC2=O.Cc1cc2c(c([N+](=O)[O-])c1)S(O)=C(N1CCC3(CC1)OC[C@H](C)O3)NC2=O
InChIInChI=1S/C17H19N3O7S.C17H21N3O6S/c1-10-7-12-14(13(8-10)20(22)23)28(24,25)16(18-15(12)21)19-5-3-17(4-6-19)26-9-11(2)27-17;1-10-7-12-14(13(8-10)20(22)23)27(24)16(18-15(12)21)19-5-3-17(4-6-19)25-9-11(2)26-17/h7-8,11H,3-6,9H2,1-2H3;7-8,11,24H,3-6,9H2,1-2H3,(H,18,21)/t11-;11-,27?/m00/s1
InChIKeyJFVWBWWXAOWRPW-WRGPKMQLSA-N
MW804.86 g/mol
LogP3.48
Rot. Bonds2

About 2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one

2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one (PubChem CID 158904351) has the molecular formula C34H40N6O13S2 and a molecular weight of 804.86 g/mol. Its IUPAC name is 2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one
PubChem CID158904351
Molecular FormulaC34H40N6O13S2
Molecular Weight804.86 g/mol
Exact Mass804.21
IUPAC Name2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one
SMILESCc1cc2c(c([N+](=O)[O-])c1)S(=O)(=O)C(N1CCC3(CC1)OC[C@H](C)O3)=NC2=O.Cc1cc2c(c([N+](=O)[O-])c1)S(O)=C(N1CCC3(CC1)OC[C@H](C)O3)NC2=O
InChIInChI=1S/C17H19N3O7S.C17H21N3O6S/c1-10-7-12-14(13(8-10)20(22)23)28(24,25)16(18-15(12)21)19-5-3-17(4-6-19)26-9-11(2)27-17;1-10-7-12-14(13(8-10)20(22)23)27(24)16(18-15(12)21)19-5-3-17(4-6-19)25-9-11(2)26-17/h7-8,11H,3-6,9H2,1-2H3;7-8,11,24H,3-6,9H2,1-2H3,(H,18,21)/t11-;11-,27?/m00/s1
InChIKeyJFVWBWWXAOWRPW-WRGPKMQLSA-N
XLogP3.48
TPSA242.58 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.86
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one with MolForge

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Related Compounds

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CID 123483409
CID 123483409
5,7-dimethyl-2-(3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 134372787
2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitroso-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 155708713
1-[4-nitro-5-(2,2,6-trimethylmorpholin-4-yl)thiophen-2-yl]ethanone
CID 115964112
6-methyl-8-nitro-2-oxo-3,4-dihydro-1H-quinoline-3-carboxylic acid
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3-methyl-1,4-dioxaspiro[4.5]decan-8-one
CID 23170968
4-methyl-2-nitro-6-piperazin-1-ylphenol
CID 4738823
7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133293327
1-(2,5-dimethyl-3-nitrophenyl)piperazine
CID 4738795
(6-methyl-8-nitro-2H-quinolin-1-yl) acetate
CID 139244304

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one?
The IUPAC name of 2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one (CID 158904351) is 2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one.
What is the SMILES notation for 2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one?
The canonical SMILES for 2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one is Cc1cc2c(c([N+](=O)[O-])c1)S(=O)(=O)C(N1CCC3(CC1)OC[C@H](C)O3)=NC2=O.Cc1cc2c(c([N+](=O)[O-])c1)S(O)=C(N1CCC3(CC1)OC[C@H](C)O3)NC2=O.
What is the InChIKey of 2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one?
The InChIKey is JFVWBWWXAOWRPW-WRGPKMQLSA-N. The full InChI is InChI=1S/C17H19N3O7S.C17H21N3O6S/c1-10-7-12-14(13(8-10)20(22)23)28(24,25)16(18-15(12)21)19-5-3-17(4-6-19)26-9-11(2)27-17;1-10-7-12-14(13(8-10)20(22)23)27(24)16(18-15(12)21)19-5-3-17(4-6-19)25-9-11(2)26-17/h7-8,11H,3-6,9H2,1-2H3;7-8,11,24H,3-6,9H2,1-2H3,(H,18,21)/t11-;11-,27?/m00/s1.
What are the key properties of 2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one?
2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one has a molecular weight of 804.86 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-8-methyl-3-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-10-nitro-2λ4-thia-4-azabicyclo[4.4.0]deca-1(6),2,7,9-tetraen-5-one;6-methyl-2-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]-8-nitro-1,1-dioxo-1λ6,3-benzothiazin-4-one is sourced from PubChem (CID 158904351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).