3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione

C18H22N2O5 — CID 167831618

IUPAC3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione
SMILESCOc1ccc2c(=O)n(CC3CC4(CCOCC4)CO3)c(=O)[nH]c2c1
InChIInChI=1S/C18H22N2O5/c1-23-12-2-3-14-15(8-12)19-17(22)20(16(14)21)10-13-9-18(11-25-13)4-6-24-7-5-18/h2-3,8,13H,4-7,9-11H2,1H3,(H,19,22)
InChIKeyJBBMSKIGNIAVBJ-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.28
Rot. Bonds3

About 3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione

3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione (PubChem CID 167831618) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione
PubChem CID167831618
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione
SMILESCOc1ccc2c(=O)n(CC3CC4(CCOCC4)CO3)c(=O)[nH]c2c1
InChIInChI=1S/C18H22N2O5/c1-23-12-2-3-14-15(8-12)19-17(22)20(16(14)21)10-13-9-18(11-25-13)4-6-24-7-5-18/h2-3,8,13H,4-7,9-11H2,1H3,(H,19,22)
InChIKeyJBBMSKIGNIAVBJ-UHFFFAOYSA-N
XLogP1.28
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione (CID 167831618) is 3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione is COc1ccc2c(=O)n(CC3CC4(CCOCC4)CO3)c(=O)[nH]c2c1.
What is the InChIKey of 3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione?
The InChIKey is JBBMSKIGNIAVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-23-12-2-3-14-15(8-12)19-17(22)20(16(14)21)10-13-9-18(11-25-13)4-6-24-7-5-18/h2-3,8,13H,4-7,9-11H2,1H3,(H,19,22).
What are the key properties of 3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione?
3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione has a molecular weight of 346.38 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,8-dioxaspiro[4.5]decan-3-ylmethyl)-7-methoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 167831618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).