1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one

C23H22N4O4S — CID 135444752

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1CCC1=CCCCC1
InChIInChI=1S/C23H22N4O4S/c28-20-16-9-6-13-24-22(16)27(14-12-15-7-2-1-3-8-15)23(29)19(20)21-25-17-10-4-5-11-18(17)32(30,31)26-21/h4-7,9-11,13,28H,1-3,8,12,14H2,(H,25,26)
InChIKeyKXDVYPJKNVNCME-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.55
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one

1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one (PubChem CID 135444752) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
PubChem CID135444752
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one
SMILESO=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1CCC1=CCCCC1
InChIInChI=1S/C23H22N4O4S/c28-20-16-9-6-13-24-22(16)27(14-12-15-7-2-1-3-8-15)23(29)19(20)21-25-17-10-4-5-11-18(17)32(30,31)26-21/h4-7,9-11,13,28H,1-3,8,12,14H2,(H,25,26)
InChIKeyKXDVYPJKNVNCME-UHFFFAOYSA-N
XLogP3.55
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one (CID 135444752) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one is O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1CCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
The InChIKey is KXDVYPJKNVNCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c28-20-16-9-6-13-24-22(16)27(14-12-15-7-2-1-3-8-15)23(29)19(20)21-25-17-10-4-5-11-18(17)32(30,31)26-21/h4-7,9-11,13,28H,1-3,8,12,14H2,(H,25,26).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one?
1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one has a molecular weight of 450.52 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one is sourced from PubChem (CID 135444752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).