3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

C23H22ClN5O3 — CID 118058560

IUPAC3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc(OCC3CCOC3)c3c(Cl)cccc3n2)c2cnccc2n1C1CC1
InChIInChI=1S/C23H22ClN5O3/c24-16-2-1-3-17-21(16)22(32-13-14-7-9-31-12-14)27-20(26-17)11-28-19-10-25-8-6-18(19)29(23(28)30)15-4-5-15/h1-3,6,8,10,14-15H,4-5,7,9,11-13H2
InChIKeyIJJPJLYZJJXINV-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.59
Rot. Bonds6

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

3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 118058560) has the molecular formula C23H22ClN5O3 and a molecular weight of 451.91 g/mol. Its IUPAC name is 3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID118058560
Molecular FormulaC23H22ClN5O3
Molecular Weight451.91 g/mol
Exact Mass451.14
IUPAC Name3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc(OCC3CCOC3)c3c(Cl)cccc3n2)c2cnccc2n1C1CC1
InChIInChI=1S/C23H22ClN5O3/c24-16-2-1-3-17-21(16)22(32-13-14-7-9-31-12-14)27-20(26-17)11-28-19-10-25-8-6-18(19)29(23(28)30)15-4-5-15/h1-3,6,8,10,14-15H,4-5,7,9,11-13H2
InChIKeyIJJPJLYZJJXINV-UHFFFAOYSA-N
XLogP3.59
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 118058560) is 3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc(OCC3CCOC3)c3c(Cl)cccc3n2)c2cnccc2n1C1CC1.
What is the InChIKey of 3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is IJJPJLYZJJXINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3/c24-16-2-1-3-17-21(16)22(32-13-14-7-9-31-12-14)27-20(26-17)11-28-19-10-25-8-6-18(19)29(23(28)30)15-4-5-15/h1-3,6,8,10,14-15H,4-5,7,9,11-13H2.
What are the key properties of 3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 451.91 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 118058560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).