3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one

C31H26ClN5O3S — CID 67318843

IUPAC3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCC(c1ccc(Cl)cc1)n1c(=O)[nH]c2ncc(C(Cc3cccc4ncccc34)c3ccc(S(C)(=O)=O)cc3)nc21
InChIInChI=1S/C31H26ClN5O3S/c1-19(20-8-12-23(32)13-9-20)37-30-29(36-31(37)38)34-18-28(35-30)26(21-10-14-24(15-11-21)41(2,39)40)17-22-5-3-7-27-25(22)6-4-16-33-27/h3-16,18-19,26H,17H2,1-2H3,(H,34,36,38)
InChIKeyBOCAWOJOCMFSDP-UHFFFAOYSA-N
MW584.10 g/mol
LogP5.71
Rot. Bonds7

About 3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one

3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 67318843) has the molecular formula C31H26ClN5O3S and a molecular weight of 584.10 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID67318843
Molecular FormulaC31H26ClN5O3S
Molecular Weight584.10 g/mol
Exact Mass583.14
IUPAC Name3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCC(c1ccc(Cl)cc1)n1c(=O)[nH]c2ncc(C(Cc3cccc4ncccc34)c3ccc(S(C)(=O)=O)cc3)nc21
InChIInChI=1S/C31H26ClN5O3S/c1-19(20-8-12-23(32)13-9-20)37-30-29(36-31(37)38)34-18-28(35-30)26(21-10-14-24(15-11-21)41(2,39)40)17-22-5-3-7-27-25(22)6-4-16-33-27/h3-16,18-19,26H,17H2,1-2H3,(H,34,36,38)
InChIKeyBOCAWOJOCMFSDP-UHFFFAOYSA-N
XLogP5.71
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.10
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(4-methoxyphenyl)ethyl]-5-quinolin-5-yl-1H-imidazo[4,5-b]pyrazin-2-one
CID 66699691
3-[(1R)-1-phenylpropyl]-5-quinolin-5-yl-1H-imidazo[4,5-b]pyrazin-2-one
CID 66699594
3-benzhydryl-5-quinolin-5-yl-1H-imidazo[4,5-b]pyrazin-2-one
CID 24984854
3-(1-phenylethyl)-5-quinolin-5-yl-1H-imidazo[4,5-b]pyridin-2-one
CID 24984680
5-(3-hydroxyphenyl)-3-[(1R)-1-phenylethyl]-1H-imidazo[4,5-b]pyrazin-2-one
CID 126475662
3-[1-(4-chlorophenyl)ethyl]-1H-quinazoline-2,4-dione
CID 68743777
1-methyl-3-[(1R)-1-phenylethyl]-5-quinolin-5-ylimidazo[4,5-b]pyrazin-2-one
CID 66699767
5-[[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-sulfinoamino]methyl]quinoline
CID 21097950
6-chloro-1-(1-pyridin-4-ylethyl)-3H-imidazo[4,5-b]pyridin-2-one
CID 59594593
5-fluoro-2-[3-methyl-1-(4-methylsulfonylphenyl)butyl]-1H-pyrrolo[2,3-b]pyridine
CID 58305245
4-chloro-N-ethyl-N-(4-oxo-3,1-benzoxazin-2-yl)benzenesulfonamide
CID 15541218
N-methyl-1-(4-methylsulfonylphenyl)-N-(quinolin-8-ylmethyl)ethanamine
CID 46551770

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one (CID 67318843) is 3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one is CC(c1ccc(Cl)cc1)n1c(=O)[nH]c2ncc(C(Cc3cccc4ncccc34)c3ccc(S(C)(=O)=O)cc3)nc21.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is BOCAWOJOCMFSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN5O3S/c1-19(20-8-12-23(32)13-9-20)37-30-29(36-31(37)38)34-18-28(35-30)26(21-10-14-24(15-11-21)41(2,39)40)17-22-5-3-7-27-25(22)6-4-16-33-27/h3-16,18-19,26H,17H2,1-2H3,(H,34,36,38).
What are the key properties of 3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one?
3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 584.10 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethyl]-5-[1-(4-methylsulfonylphenyl)-2-quinolin-5-ylethyl]-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 67318843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).