3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one

C26H31N5O5S — CID 135514643

IUPAC3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one
SMILESCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCCC4CCCN4)ccc3N2)c(O)c2cccnc21
InChIInChI=1S/C26H31N5O5S/c1-16(2)9-13-31-25-19(6-4-12-28-25)23(32)22(26(31)33)24-29-20-8-7-18(15-21(20)37(34,35)30-24)36-14-10-17-5-3-11-27-17/h4,6-8,12,15-17,27,32H,3,5,9-11,13-14H2,1-2H3,(H,29,30)
InChIKeyUVIKJSQUVBLHPJ-UHFFFAOYSA-N
MW525.63 g/mol
LogP3.23
Rot. Bonds8

About 3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one

3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one (PubChem CID 135514643) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one
PubChem CID135514643
Molecular FormulaC26H31N5O5S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC Name3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one
SMILESCC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCCC4CCCN4)ccc3N2)c(O)c2cccnc21
InChIInChI=1S/C26H31N5O5S/c1-16(2)9-13-31-25-19(6-4-12-28-25)23(32)22(26(31)33)24-29-20-8-7-18(15-21(20)37(34,35)30-24)36-14-10-17-5-3-11-27-17/h4,6-8,12,15-17,27,32H,3,5,9-11,13-14H2,1-2H3,(H,29,30)
InChIKeyUVIKJSQUVBLHPJ-UHFFFAOYSA-N
XLogP3.23
TPSA134.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one with MolForge

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Related Compounds

3-(1,1-dioxo-7-propyl-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one
CID 174487454
N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]piperazine-1-sulfonamide
CID 135410997
3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine
CID 174487552
3-chloro-N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide
CID 174487457
methyl 2-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetate
CID 135532914
prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate
CID 135410967
2-[3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinolin-6-yl]oxyacetonitrile
CID 135438359
1-benzyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
CID 135517454
1-benzyl-4-hydroxy-3-(6-hydroxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1,8-naphthyridin-2-one
CID 135541373
6-fluoro-4-hydroxy-1-(3-methylbutyl)-8-nitro-3-(7-nitro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)quinolin-2-one
CID 135446978
1-(1-benzothiophen-2-ylmethyl)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
CID 135488023
6-(2-pyrrolidin-2-ylethoxy)quinoline
CID 82130155

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
The IUPAC name of 3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one (CID 135514643) is 3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
The canonical SMILES for 3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one is CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCCC4CCCN4)ccc3N2)c(O)c2cccnc21.
What is the InChIKey of 3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
The InChIKey is UVIKJSQUVBLHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-16(2)9-13-31-25-19(6-4-12-28-25)23(32)22(26(31)33)24-29-20-8-7-18(15-21(20)37(34,35)30-24)36-14-10-17-5-3-11-27-17/h4,6-8,12,15-17,27,32H,3,5,9-11,13-14H2,1-2H3,(H,29,30).
What are the key properties of 3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one has a molecular weight of 525.63 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-dioxo-7-(2-pyrrolidin-2-ylethoxy)-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-hydroxy-1-(3-methylbutyl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 135514643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).