3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C24H22N6O4 — CID 169268849

IUPAC3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc([C@@H](C)Nc2cccnc2-c2noc(=O)[nH]2)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C24H22N6O4/c1-12-8-16(14(3)27-18-6-5-7-25-19(18)23-28-24(32)34-29-23)22-17(9-12)20(31)13(2)21(33-22)15-10-26-30(4)11-15/h5-11,14,27H,1-4H3,(H,28,29,32)/t14-/m1/s1
InChIKeyDFLHGPVRLUAMTJ-CQSZACIVSA-N
MW458.48 g/mol
LogP3.72
Rot. Bonds5

About 3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 169268849) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID169268849
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc([C@@H](C)Nc2cccnc2-c2noc(=O)[nH]2)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1
InChIInChI=1S/C24H22N6O4/c1-12-8-16(14(3)27-18-6-5-7-25-19(18)23-28-24(32)34-29-23)22-17(9-12)20(31)13(2)21(33-22)15-10-26-30(4)11-15/h5-11,14,27H,1-4H3,(H,28,29,32)/t14-/m1/s1
InChIKeyDFLHGPVRLUAMTJ-CQSZACIVSA-N
XLogP3.72
TPSA131.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-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-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 169268849) is 3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc([C@@H](C)Nc2cccnc2-c2noc(=O)[nH]2)c2oc(-c3cnn(C)c3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is DFLHGPVRLUAMTJ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-12-8-16(14(3)27-18-6-5-7-25-19(18)23-28-24(32)34-29-23)22-17(9-12)20(31)13(2)21(33-22)15-10-26-30(4)11-15/h5-11,14,27H,1-4H3,(H,28,29,32)/t14-/m1/s1.
What are the key properties of 3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?
3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 458.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(1R)-1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 169268849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).