6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one

C17H22N2O5 — CID 171389522

IUPAC6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one
SMILESCOc1cc2c(=O)n(CC3CCOCC3)cnc2c(OC)c1OC
InChIInChI=1S/C17H22N2O5/c1-21-13-8-12-14(16(23-3)15(13)22-2)18-10-19(17(12)20)9-11-4-6-24-7-5-11/h8,10-11H,4-7,9H2,1-3H3
InChIKeyANLUQLHLZNKOKB-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.85
Rot. Bonds5

About 6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one

6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one (PubChem CID 171389522) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one
PubChem CID171389522
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one
SMILESCOc1cc2c(=O)n(CC3CCOCC3)cnc2c(OC)c1OC
InChIInChI=1S/C17H22N2O5/c1-21-13-8-12-14(16(23-3)15(13)22-2)18-10-19(17(12)20)9-11-4-6-24-7-5-11/h8,10-11H,4-7,9H2,1-3H3
InChIKeyANLUQLHLZNKOKB-UHFFFAOYSA-N
XLogP1.85
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one?
The IUPAC name of 6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one (CID 171389522) is 6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one?
The canonical SMILES for 6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one is COc1cc2c(=O)n(CC3CCOCC3)cnc2c(OC)c1OC.
What is the InChIKey of 6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one?
The InChIKey is ANLUQLHLZNKOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-21-13-8-12-14(16(23-3)15(13)22-2)18-10-19(17(12)20)9-11-4-6-24-7-5-11/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of 6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one?
6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one has a molecular weight of 334.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxy-3-(oxan-4-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 171389522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).