3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C52H40Cl2N10O10 — CID 171549141

IUPAC3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(C(C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3ccc4nc(C)cn4c3)c(C)c(=O)c2c1.Cc1cc(C(C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cnccn3)c(C)c(=O)c2c1
InChIInChI=1S/C28H22ClN5O5.C24H18ClN5O5/c1-13-9-18(16(4)37-20-6-7-21(29)31-23(20)27-32-28(36)39-33-27)26-19(10-13)24(35)15(3)25(38-26)17-5-8-22-30-14(2)11-34(22)12-17;1-11-8-14(13(3)33-17-4-5-18(25)28-19(17)23-29-24(32)35-30-23)22-15(9-11)20(31)12(2)21(34-22)16-10-26-6-7-27-16/h5-12,16H,1-4H3,(H,32,33,36);4-10,13H,1-3H3,(H,29,30,32)
InChIKeyNJWDHWCUEZYRIT-UHFFFAOYSA-N
MW1035.86 g/mol
LogP9.96
Rot. Bonds10

About 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 171549141) has the molecular formula C52H40Cl2N10O10 and a molecular weight of 1035.86 g/mol. Its IUPAC name is 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID171549141
Molecular FormulaC52H40Cl2N10O10
Molecular Weight1035.86 g/mol
Exact Mass1034.23
IUPAC Name3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(C(C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3ccc4nc(C)cn4c3)c(C)c(=O)c2c1.Cc1cc(C(C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cnccn3)c(C)c(=O)c2c1
InChIInChI=1S/C28H22ClN5O5.C24H18ClN5O5/c1-13-9-18(16(4)37-20-6-7-21(29)31-23(20)27-32-28(36)39-33-27)26-19(10-13)24(35)15(3)25(38-26)17-5-8-22-30-14(2)11-34(22)12-17;1-11-8-14(13(3)33-17-4-5-18(25)28-19(17)23-29-24(32)35-30-23)22-15(9-11)20(31)12(2)21(34-22)16-10-26-6-7-27-16/h5-12,16H,1-4H3,(H,32,33,36);4-10,13H,1-3H3,(H,29,30,32)
InChIKeyNJWDHWCUEZYRIT-UHFFFAOYSA-N
XLogP9.96
TPSA265.52 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.86
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 171549141) is 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(C(C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3ccc4nc(C)cn4c3)c(C)c(=O)c2c1.Cc1cc(C(C)Oc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3cnccn3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is NJWDHWCUEZYRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O5.C24H18ClN5O5/c1-13-9-18(16(4)37-20-6-7-21(29)31-23(20)27-32-28(36)39-33-27)26-19(10-13)24(35)15(3)25(38-26)17-5-8-22-30-14(2)11-34(22)12-17;1-11-8-14(13(3)33-17-4-5-18(25)28-19(17)23-29-24(32)35-30-23)22-15(9-11)20(31)12(2)21(34-22)16-10-26-6-7-27-16/h5-12,16H,1-4H3,(H,32,33,36);4-10,13H,1-3H3,(H,29,30,32).
What are the key properties of 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 1035.86 g/mol, XLogP of 9.96, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylimidazo[1,2-a]pyridin-6-yl)-4-oxochromen-8-yl]ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one;3-[6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-pyrazin-2-ylchromen-8-yl)ethoxy]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 171549141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).