6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one

C20H23N5O4 — CID 171915843

IUPAC6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one
SMILESCOc1cc2c(=O)n(C3CCN(c4cccnn4)CC3)cnc2c(OC)c1OC
InChIInChI=1S/C20H23N5O4/c1-27-15-11-14-17(19(29-3)18(15)28-2)21-12-25(20(14)26)13-6-9-24(10-7-13)16-5-4-8-22-23-16/h4-5,8,11-13H,6-7,9-10H2,1-3H3
InChIKeyBLWPNFDWQRZRAP-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.05
Rot. Bonds5

About 6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one

6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one (PubChem CID 171915843) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one
PubChem CID171915843
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one
SMILESCOc1cc2c(=O)n(C3CCN(c4cccnn4)CC3)cnc2c(OC)c1OC
InChIInChI=1S/C20H23N5O4/c1-27-15-11-14-17(19(29-3)18(15)28-2)21-12-25(20(14)26)13-6-9-24(10-7-13)16-5-4-8-22-23-16/h4-5,8,11-13H,6-7,9-10H2,1-3H3
InChIKeyBLWPNFDWQRZRAP-UHFFFAOYSA-N
XLogP2.05
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one?
The IUPAC name of 6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one (CID 171915843) is 6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one.
What is the SMILES notation for 6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one?
The canonical SMILES for 6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one is COc1cc2c(=O)n(C3CCN(c4cccnn4)CC3)cnc2c(OC)c1OC.
What is the InChIKey of 6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one?
The InChIKey is BLWPNFDWQRZRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-27-15-11-14-17(19(29-3)18(15)28-2)21-12-25(20(14)26)13-6-9-24(10-7-13)16-5-4-8-22-23-16/h4-5,8,11-13H,6-7,9-10H2,1-3H3.
What are the key properties of 6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one?
6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one has a molecular weight of 397.44 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trimethoxy-3-(1-pyridazin-3-ylpiperidin-4-yl)quinazolin-4-one is sourced from PubChem (CID 171915843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).