methyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate

C16H22N4O4 — CID 166312217

IUPACmethyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCOC(=O)c1nn(CCCN2C(=O)CN(C)C2=O)c2c1CCCC2
InChIInChI=1S/C16H22N4O4/c1-18-10-13(21)19(16(18)23)8-5-9-20-12-7-4-3-6-11(12)14(17-20)15(22)24-2/h3-10H2,1-2H3
InChIKeyWNHYTUQDAVZXSY-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.83
Rot. Bonds5

About methyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate

methyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 166312217) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID166312217
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Namemethyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCOC(=O)c1nn(CCCN2C(=O)CN(C)C2=O)c2c1CCCC2
InChIInChI=1S/C16H22N4O4/c1-18-10-13(21)19(16(18)23)8-5-9-20-12-7-4-3-6-11(12)14(17-20)15(22)24-2/h3-10H2,1-2H3
InChIKeyWNHYTUQDAVZXSY-UHFFFAOYSA-N
XLogP0.83
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of methyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 166312217) is methyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for methyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate is COC(=O)c1nn(CCCN2C(=O)CN(C)C2=O)c2c1CCCC2.
What is the InChIKey of methyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is WNHYTUQDAVZXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-18-10-13(21)19(16(18)23)8-5-9-20-12-7-4-3-6-11(12)14(17-20)15(22)24-2/h3-10H2,1-2H3.
What are the key properties of methyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate?
methyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 166312217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).