1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one

C23H21N5O2 — CID 118409668

IUPAC1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one
SMILESCC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1Cc1ccccc1
InChIInChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30)
InChIKeyLOPPJVYTMBRTCK-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.20
Rot. Bonds3

About 1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one

1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one (PubChem CID 118409668) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one
PubChem CID118409668
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one
SMILESCC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1Cc1ccccc1
InChIInChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30)
InChIKeyLOPPJVYTMBRTCK-UHFFFAOYSA-N
XLogP3.20
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one?
The IUPAC name of 1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one (CID 118409668) is 1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one?
The canonical SMILES for 1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one is CC1(C)NC(=O)c2ccc(-n3c(=O)[nH]c4ncccc43)cc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one?
The InChIKey is LOPPJVYTMBRTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-23(2)26-21(29)17-11-10-16(28-18-9-6-12-24-20(18)25-22(28)30)13-19(17)27(23)14-15-7-4-3-5-8-15/h3-13H,14H2,1-2H3,(H,26,29)(H,24,25,30).
What are the key properties of 1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one?
1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one has a molecular weight of 399.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,2-dimethyl-7-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 118409668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).