3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide

C23H28N4O5S — CID 173092638

IUPAC3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cccc(C(N)=O)c3N2)=C(O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C23H28N4O5S/c1-11(2)8-9-27-19-13-7-6-12(10-13)16(19)20(28)17(23(27)30)22-25-18-14(21(24)29)4-3-5-15(18)33(31,32)26-22/h3-5,11-13,16,19,28H,6-10H2,1-2H3,(H2,24,29)(H,25,26)/t12-,13+,16+,19-/m0/s1
InChIKeyXQBLKROOISFNQA-CFNLKKDLSA-N
MW472.57 g/mol
LogP2.41
Rot. Bonds5

About 3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide

3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide (PubChem CID 173092638) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide.

Molecular Properties

Compound Name3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide
PubChem CID173092638
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cccc(C(N)=O)c3N2)=C(O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C23H28N4O5S/c1-11(2)8-9-27-19-13-7-6-12(10-13)16(19)20(28)17(23(27)30)22-25-18-14(21(24)29)4-3-5-15(18)33(31,32)26-22/h3-5,11-13,16,19,28H,6-10H2,1-2H3,(H2,24,29)(H,25,26)/t12-,13+,16+,19-/m0/s1
InChIKeyXQBLKROOISFNQA-CFNLKKDLSA-N
XLogP2.41
TPSA142.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide?
The IUPAC name of 3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide (CID 173092638) is 3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide.
What is the SMILES notation for 3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide?
The canonical SMILES for 3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cccc(C(N)=O)c3N2)=C(O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21.
What is the InChIKey of 3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide?
The InChIKey is XQBLKROOISFNQA-CFNLKKDLSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-11(2)8-9-27-19-13-7-6-12(10-13)16(19)20(28)17(23(27)30)22-25-18-14(21(24)29)4-3-5-15(18)33(31,32)26-22/h3-5,11-13,16,19,28H,6-10H2,1-2H3,(H2,24,29)(H,25,26)/t12-,13+,16+,19-/m0/s1.
What are the key properties of 3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide?
3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,7R,8S)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-5-carboxamide is sourced from PubChem (CID 173092638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).