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

C26H32N4O5S — CID 118976164

IUPAC(1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(N4CCCC4=O)ccc3N2)C(O)=C2[C@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C26H32N4O5S/c1-14(2)9-11-30-23-16-6-5-15(12-16)21(23)24(32)22(26(30)33)25-27-18-8-7-17(29-10-3-4-20(29)31)13-19(18)36(34,35)28-25/h7-8,13-16,22-23,32H,3-6,9-12H2,1-2H3,(H,27,28)/t15-,16+,22?,23-/m0/s1
InChIKeyCLRYPMJQGJHRNH-GUNXFRPYSA-N
MW512.63 g/mol
LogP3.44
Rot. Bonds5

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

(1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one (PubChem CID 118976164) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is (1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one.

Molecular Properties

Compound Name(1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one
PubChem CID118976164
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Name(1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(N4CCCC4=O)ccc3N2)C(O)=C2[C@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C26H32N4O5S/c1-14(2)9-11-30-23-16-6-5-15(12-16)21(23)24(32)22(26(30)33)25-27-18-8-7-17(29-10-3-4-20(29)31)13-19(18)36(34,35)28-25/h7-8,13-16,22-23,32H,3-6,9-12H2,1-2H3,(H,27,28)/t15-,16+,22?,23-/m0/s1
InChIKeyCLRYPMJQGJHRNH-GUNXFRPYSA-N
XLogP3.44
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The IUPAC name of (1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one (CID 118976164) is (1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one.
What is the SMILES notation for (1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The canonical SMILES for (1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(N4CCCC4=O)ccc3N2)C(O)=C2[C@H]3CC[C@H](C3)[C@@H]21.
What is the InChIKey of (1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The InChIKey is CLRYPMJQGJHRNH-GUNXFRPYSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-14(2)9-11-30-23-16-6-5-15(12-16)21(23)24(32)22(26(30)33)25-27-18-8-7-17(29-10-3-4-20(29)31)13-19(18)36(34,35)28-25/h7-8,13-16,22-23,32H,3-6,9-12H2,1-2H3,(H,27,28)/t15-,16+,22?,23-/m0/s1.
What are the key properties of (1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
(1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one has a molecular weight of 512.63 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S)-5-[1,1-dioxo-7-(2-oxopyrrolidin-1-yl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-6-hydroxy-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undec-6-en-4-one is sourced from PubChem (CID 118976164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).