1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea

C17H25N3O4 — CID 127601692

IUPAC1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea
SMILESCCn1cc(NC(=O)NC2CCOC3(CCOCC3)C2)ccc1=O
InChIInChI=1S/C17H25N3O4/c1-2-20-12-14(3-4-15(20)21)19-16(22)18-13-5-8-24-17(11-13)6-9-23-10-7-17/h3-4,12-13H,2,5-11H2,1H3,(H2,18,19,22)
InChIKeyQYBWEWDKTUKVJC-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.72
Rot. Bonds3

About 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea

1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea (PubChem CID 127601692) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea.

Molecular Properties

Compound Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea
PubChem CID127601692
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea
SMILESCCn1cc(NC(=O)NC2CCOC3(CCOCC3)C2)ccc1=O
InChIInChI=1S/C17H25N3O4/c1-2-20-12-14(3-4-15(20)21)19-16(22)18-13-5-8-24-17(11-13)6-9-23-10-7-17/h3-4,12-13H,2,5-11H2,1H3,(H2,18,19,22)
InChIKeyQYBWEWDKTUKVJC-UHFFFAOYSA-N
XLogP1.72
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea?
The IUPAC name of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea (CID 127601692) is 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea.
What is the SMILES notation for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea?
The canonical SMILES for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea is CCn1cc(NC(=O)NC2CCOC3(CCOCC3)C2)ccc1=O.
What is the InChIKey of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea?
The InChIKey is QYBWEWDKTUKVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-2-20-12-14(3-4-15(20)21)19-16(22)18-13-5-8-24-17(11-13)6-9-23-10-7-17/h3-4,12-13H,2,5-11H2,1H3,(H2,18,19,22).
What are the key properties of 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea?
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea has a molecular weight of 335.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,9-dioxaspiro[5.5]undecan-4-yl)-3-(1-ethyl-6-oxo-3-pyridinyl)urea is sourced from PubChem (CID 127601692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).