1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea

C18H28N4O2 — CID 71868537

IUPAC1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
SMILESCCOC1CC(NC(=O)NC2CCCc3c2cnn3C)C12CCC2
InChIInChI=1S/C18H28N4O2/c1-3-24-16-10-15(18(16)8-5-9-18)21-17(23)20-13-6-4-7-14-12(13)11-19-22(14)2/h11,13,15-16H,3-10H2,1-2H3,(H2,20,21,23)
InChIKeyYKNVBZVWZRFXAO-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.44
Rot. Bonds4

About 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea

1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea (PubChem CID 71868537) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
PubChem CID71868537
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
SMILESCCOC1CC(NC(=O)NC2CCCc3c2cnn3C)C12CCC2
InChIInChI=1S/C18H28N4O2/c1-3-24-16-10-15(18(16)8-5-9-18)21-17(23)20-13-6-4-7-14-12(13)11-19-22(14)2/h11,13,15-16H,3-10H2,1-2H3,(H2,20,21,23)
InChIKeyYKNVBZVWZRFXAO-UHFFFAOYSA-N
XLogP2.44
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea?
The IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea (CID 71868537) is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea.
What is the SMILES notation for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea?
The canonical SMILES for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea is CCOC1CC(NC(=O)NC2CCCc3c2cnn3C)C12CCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea?
The InChIKey is YKNVBZVWZRFXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-3-24-16-10-15(18(16)8-5-9-18)21-17(23)20-13-6-4-7-14-12(13)11-19-22(14)2/h11,13,15-16H,3-10H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea?
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea has a molecular weight of 332.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea is sourced from PubChem (CID 71868537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).