5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate

C18H20N4O5S — CID 167273669

IUPAC5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C#CCCCOS(C)(=O)=O)cc21
InChIInChI=1S/C18H20N4O5S/c1-21-15-12-13(6-4-3-5-11-27-28(2,25)26)7-8-14(15)17(20-21)22-10-9-16(23)19-18(22)24/h7-8,12H,3,5,9-11H2,1-2H3,(H,19,23,24)
InChIKeyZYWCOKGUZMWKTF-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.13
Rot. Bonds5

About 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate

5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate (PubChem CID 167273669) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate.

Molecular Properties

Compound Name5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate
PubChem CID167273669
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(C#CCCCOS(C)(=O)=O)cc21
InChIInChI=1S/C18H20N4O5S/c1-21-15-12-13(6-4-3-5-11-27-28(2,25)26)7-8-14(15)17(20-21)22-10-9-16(23)19-18(22)24/h7-8,12H,3,5,9-11H2,1-2H3,(H,19,23,24)
InChIKeyZYWCOKGUZMWKTF-UHFFFAOYSA-N
XLogP1.13
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate?
The IUPAC name of 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate (CID 167273669) is 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate.
What is the SMILES notation for 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate?
The canonical SMILES for 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C#CCCCOS(C)(=O)=O)cc21.
What is the InChIKey of 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate?
The InChIKey is ZYWCOKGUZMWKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-21-15-12-13(6-4-3-5-11-27-28(2,25)26)7-8-14(15)17(20-21)22-10-9-16(23)19-18(22)24/h7-8,12H,3,5,9-11H2,1-2H3,(H,19,23,24).
What are the key properties of 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate?
5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate has a molecular weight of 404.45 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]pent-4-ynyl methanesulfonate is sourced from PubChem (CID 167273669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).