3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one

C24H24BrN5O4 — CID 118058664

IUPAC3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc(OCC3CCOC3)c3ccc(Br)cc3n2)c2cnccc2n1C1CCOC1
InChIInChI=1S/C24H24BrN5O4/c25-16-1-2-18-19(9-16)27-22(28-23(18)34-13-15-4-7-32-12-15)11-29-21-10-26-6-3-20(21)30(24(29)31)17-5-8-33-14-17/h1-3,6,9-10,15,17H,4-5,7-8,11-14H2
InChIKeyJBBCFRMUSQCFBE-UHFFFAOYSA-N
MW526.39 g/mol
LogP3.33
Rot. Bonds6

About 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one

3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 118058664) has the molecular formula C24H24BrN5O4 and a molecular weight of 526.39 g/mol. Its IUPAC name is 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID118058664
Molecular FormulaC24H24BrN5O4
Molecular Weight526.39 g/mol
Exact Mass525.10
IUPAC Name3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc(OCC3CCOC3)c3ccc(Br)cc3n2)c2cnccc2n1C1CCOC1
InChIInChI=1S/C24H24BrN5O4/c25-16-1-2-18-19(9-16)27-22(28-23(18)34-13-15-4-7-32-12-15)11-29-21-10-26-6-3-20(21)30(24(29)31)17-5-8-33-14-17/h1-3,6,9-10,15,17H,4-5,7-8,11-14H2
InChIKeyJBBCFRMUSQCFBE-UHFFFAOYSA-N
XLogP3.33
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one (CID 118058664) is 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc(OCC3CCOC3)c3ccc(Br)cc3n2)c2cnccc2n1C1CCOC1.
What is the InChIKey of 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is JBBCFRMUSQCFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O4/c25-16-1-2-18-19(9-16)27-22(28-23(18)34-13-15-4-7-32-12-15)11-29-21-10-26-6-3-20(21)30(24(29)31)17-5-8-33-14-17/h1-3,6,9-10,15,17H,4-5,7-8,11-14H2.
What are the key properties of 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one?
3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 526.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxolan-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 118058664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).