(1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione

C26H34N4O4S — CID 91202685

IUPAC(1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(N4CCCC4)ccc3N2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C26H34N4O4S/c1-15(2)9-12-30-23-17-6-5-16(13-17)21(23)24(31)22(26(30)32)25-27-19-8-7-18(29-10-3-4-11-29)14-20(19)35(33,34)28-25/h7-8,14-17,21-23H,3-6,9-13H2,1-2H3,(H,27,28)/t16-,17+,21+,22?,23-/m0/s1
InChIKeyNDTVRLFAMXUIJA-SEKCUYLTSA-N
MW498.65 g/mol
LogP3.29
Rot. Bonds5

About (1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione

(1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (PubChem CID 91202685) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is (1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.

Molecular Properties

Compound Name(1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
PubChem CID91202685
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name(1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(N4CCCC4)ccc3N2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C26H34N4O4S/c1-15(2)9-12-30-23-17-6-5-16(13-17)21(23)24(31)22(26(30)32)25-27-19-8-7-18(29-10-3-4-11-29)14-20(19)35(33,34)28-25/h7-8,14-17,21-23H,3-6,9-13H2,1-2H3,(H,27,28)/t16-,17+,21+,22?,23-/m0/s1
InChIKeyNDTVRLFAMXUIJA-SEKCUYLTSA-N
XLogP3.29
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione with MolForge

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Related Compounds

(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
(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione
CID 11743485
N-[3-[(1R,2S,7R,8S)-3-[(3,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide
CID 91439328
N-[3-[(1R,2S,7R,8S)-3-[(2-chloro-4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90811711
N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]pyridine-3-sulfonamide
CID 90750511
N-[3-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91291443
N-[3-[3-[(4-fluoro-3-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90801901
N-[3-[(2S,7R)-3-[(2,4-difluorophenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91088811
(1R,2S,7R,8S)-5-(1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-yl)-3-[(4-fluorophenyl)methyl]-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione
CID 91065424
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
N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91461345
N-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135976520

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The IUPAC name of (1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione (CID 91202685) is (1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione.
What is the SMILES notation for (1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The canonical SMILES for (1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(N4CCCC4)ccc3N2)C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]21.
What is the InChIKey of (1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
The InChIKey is NDTVRLFAMXUIJA-SEKCUYLTSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-15(2)9-12-30-23-17-6-5-16(13-17)21(23)24(31)22(26(30)32)25-27-19-8-7-18(29-10-3-4-11-29)14-20(19)35(33,34)28-25/h7-8,14-17,21-23H,3-6,9-13H2,1-2H3,(H,27,28)/t16-,17+,21+,22?,23-/m0/s1.
What are the key properties of (1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione?
(1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione has a molecular weight of 498.65 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8S)-5-(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-3-azatricyclo[6.2.1.02,7]undecane-4,6-dione is sourced from PubChem (CID 91202685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).