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

C24H24BrN5O5S — CID 130230420

IUPAC3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc(OCC3CCOC3)c3ccc(Br)cc3n2)c2cnccc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C24H24BrN5O5S/c25-16-1-2-18-19(9-16)27-22(28-23(18)35-13-15-4-7-34-12-15)11-29-21-10-26-6-3-20(21)30(24(29)31)17-5-8-36(32,33)14-17/h1-3,6,9-10,15,17H,4-5,7-8,11-14H2
InChIKeyWEIPLDZZTNAHAI-UHFFFAOYSA-N
MW574.46 g/mol
LogP2.73
Rot. Bonds6

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

3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)imidazo[4,5-c]pyridin-2-one (PubChem CID 130230420) has the molecular formula C24H24BrN5O5S and a molecular weight of 574.46 g/mol. Its IUPAC name is 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)imidazo[4,5-c]pyridin-2-one
PubChem CID130230420
Molecular FormulaC24H24BrN5O5S
Molecular Weight574.46 g/mol
Exact Mass573.07
IUPAC Name3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)imidazo[4,5-c]pyridin-2-one
SMILESO=c1n(Cc2nc(OCC3CCOC3)c3ccc(Br)cc3n2)c2cnccc2n1C1CCS(=O)(=O)C1
InChIInChI=1S/C24H24BrN5O5S/c25-16-1-2-18-19(9-16)27-22(28-23(18)35-13-15-4-7-34-12-15)11-29-21-10-26-6-3-20(21)30(24(29)31)17-5-8-36(32,33)14-17/h1-3,6,9-10,15,17H,4-5,7-8,11-14H2
InChIKeyWEIPLDZZTNAHAI-UHFFFAOYSA-N
XLogP2.73
TPSA118.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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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-(1,1-dioxothiolan-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-(1,1-dioxothiolan-3-yl)imidazo[4,5-c]pyridin-2-one (CID 130230420) is 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(1,1-dioxothiolan-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-(1,1-dioxothiolan-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-(1,1-dioxothiolan-3-yl)imidazo[4,5-c]pyridin-2-one is O=c1n(Cc2nc(OCC3CCOC3)c3ccc(Br)cc3n2)c2cnccc2n1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)imidazo[4,5-c]pyridin-2-one?
The InChIKey is WEIPLDZZTNAHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O5S/c25-16-1-2-18-19(9-16)27-22(28-23(18)35-13-15-4-7-34-12-15)11-29-21-10-26-6-3-20(21)30(24(29)31)17-5-8-36(32,33)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-(1,1-dioxothiolan-3-yl)imidazo[4,5-c]pyridin-2-one?
3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)imidazo[4,5-c]pyridin-2-one has a molecular weight of 574.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bromo-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]-1-(1,1-dioxothiolan-3-yl)imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 130230420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).