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

C25H26BrN5O4 — CID 118058572

IUPAC3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc(OCC3CCOC3)c3ccc(Br)cc3n2)c2cnccc2n1C1CCOCC1
InChIInChI=1S/C25H26BrN5O4/c26-17-1-2-19-20(11-17)28-23(29-24(19)35-15-16-4-8-34-14-16)13-30-22-12-27-7-3-21(22)31(25(30)32)18-5-9-33-10-6-18/h1-3,7,11-12,16,18H,4-6,8-10,13-15H2
InChIKeyLURNAVQMRBOMFD-UHFFFAOYSA-N
MW540.42 g/mol
LogP3.72
Rot. Bonds6

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

3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 118058572) has the molecular formula C25H26BrN5O4 and a molecular weight of 540.42 g/mol. Its IUPAC name is 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID118058572
Molecular FormulaC25H26BrN5O4
Molecular Weight540.42 g/mol
Exact Mass539.12
IUPAC Name3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc(OCC3CCOC3)c3ccc(Br)cc3n2)c2cnccc2n1C1CCOCC1
InChIInChI=1S/C25H26BrN5O4/c26-17-1-2-19-20(11-17)28-23(29-24(19)35-15-16-4-8-34-14-16)13-30-22-12-27-7-3-21(22)31(25(30)32)18-5-9-33-10-6-18/h1-3,7,11-12,16,18H,4-6,8-10,13-15H2
InChIKeyLURNAVQMRBOMFD-UHFFFAOYSA-N
XLogP3.72
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 53.72
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-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one (CID 118058572) is 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxan-4-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-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc(OCC3CCOC3)c3ccc(Br)cc3n2)c2cnccc2n1C1CCOCC1.
What is the InChIKey of 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is LURNAVQMRBOMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O4/c26-17-1-2-19-20(11-17)28-23(29-24(19)35-15-16-4-8-34-14-16)13-30-22-12-27-7-3-21(22)31(25(30)32)18-5-9-33-10-6-18/h1-3,7,11-12,16,18H,4-6,8-10,13-15H2.
What are the key properties of 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one?
3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 540.42 g/mol, XLogP of 3.72, 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-(oxan-4-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 118058572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).