1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea

C18H28N4O2 — CID 86770973

IUPAC1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
SMILESO=C(NC1CCc2[nH]ncc2C1)NC1CCOC2(CCCCC2)C1
InChIInChI=1S/C18H28N4O2/c23-17(20-14-4-5-16-13(10-14)12-19-22-16)21-15-6-9-24-18(11-15)7-2-1-3-8-18/h12,14-15H,1-11H2,(H,19,22)(H2,20,21,23)
InChIKeyCDXLEMAGLZVIRU-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.45
Rot. Bonds2

About 1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea

1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea (PubChem CID 86770973) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea.

Molecular Properties

Compound Name1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
PubChem CID86770973
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea
SMILESO=C(NC1CCc2[nH]ncc2C1)NC1CCOC2(CCCCC2)C1
InChIInChI=1S/C18H28N4O2/c23-17(20-14-4-5-16-13(10-14)12-19-22-16)21-15-6-9-24-18(11-15)7-2-1-3-8-18/h12,14-15H,1-11H2,(H,19,22)(H2,20,21,23)
InChIKeyCDXLEMAGLZVIRU-UHFFFAOYSA-N
XLogP2.45
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
The IUPAC name of 1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea (CID 86770973) is 1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea.
What is the SMILES notation for 1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
The canonical SMILES for 1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea is O=C(NC1CCc2[nH]ncc2C1)NC1CCOC2(CCCCC2)C1.
What is the InChIKey of 1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
The InChIKey is CDXLEMAGLZVIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c23-17(20-14-4-5-16-13(10-14)12-19-22-16)21-15-6-9-24-18(11-15)7-2-1-3-8-18/h12,14-15H,1-11H2,(H,19,22)(H2,20,21,23).
What are the key properties of 1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea?
1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea has a molecular weight of 332.45 g/mol, XLogP of 2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxaspiro[5.5]undecan-4-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-5-yl)urea is sourced from PubChem (CID 86770973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).