3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one

C23H23N5O3 — CID 139800922

IUPAC3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one
SMILESCOc1ccc2c(N3CCC(n4cnc5ccccc5c4=O)CC3)ncnc2c1OC
InChIInChI=1S/C23H23N5O3/c1-30-19-8-7-17-20(21(19)31-2)24-13-25-22(17)27-11-9-15(10-12-27)28-14-26-18-6-4-3-5-16(18)23(28)29/h3-8,13-15H,9-12H2,1-2H3
InChIKeyGKXODKWXXFVUMB-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.20
Rot. Bonds4

About 3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one

3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one (PubChem CID 139800922) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one
PubChem CID139800922
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one
SMILESCOc1ccc2c(N3CCC(n4cnc5ccccc5c4=O)CC3)ncnc2c1OC
InChIInChI=1S/C23H23N5O3/c1-30-19-8-7-17-20(21(19)31-2)24-13-25-22(17)27-11-9-15(10-12-27)28-14-26-18-6-4-3-5-16(18)23(28)29/h3-8,13-15H,9-12H2,1-2H3
InChIKeyGKXODKWXXFVUMB-UHFFFAOYSA-N
XLogP3.20
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one?
The IUPAC name of 3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one (CID 139800922) is 3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one.
What is the SMILES notation for 3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one?
The canonical SMILES for 3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one is COc1ccc2c(N3CCC(n4cnc5ccccc5c4=O)CC3)ncnc2c1OC.
What is the InChIKey of 3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one?
The InChIKey is GKXODKWXXFVUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-30-19-8-7-17-20(21(19)31-2)24-13-25-22(17)27-11-9-15(10-12-27)28-14-26-18-6-4-3-5-16(18)23(28)29/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of 3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one?
3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one has a molecular weight of 417.47 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(7,8-dimethoxyquinazolin-4-yl)piperidin-4-yl]quinazolin-4-one is sourced from PubChem (CID 139800922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).