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

C₂₃H₂₁ClN₄O₄ — CID 169269979

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

3-[6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 169269979) has the molecular formula C₂₃H₂₁ClN₄O₄ and a molecular weight of 452.90 g/mol. Its IUPAC name is 3-[6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 169269979
• Molecular Formula: C₂₃H₂₁ClN₄O₄
• Molecular Weight: 452.90 g/mol
• Exact Mass: 452.13
• IUPAC Name: 3-[6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(C3CC3)c(C)c(=O)c2c1
• InChI: InChI=1S/C23H21ClN4O4/c1-10-8-14(21-15(9-10)19(29)11(2)20(31-21)13-4-5-13)12(3)25-16-6-7-17(24)26-18(16)22-27-23(30)32-28-22/h6-9,12-13,25H,4-5H2,1-3H3,(H,27,28,30)/t12-/m1/s1
• InChIKey: WPODITKREQFASJ-GFCCVEGCSA-N
• XLogP: 4.85
• TPSA: 114.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.90
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 169269979) is 3-[6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(C3CC3)c(C)c(=O)c2c1.

What is the InChIKey of 3-[6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is WPODITKREQFASJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-10-8-14(21-15(9-10)19(29)11(2)20(31-21)13-4-5-13)12(3)25-16-6-7-17(24)26-18(16)22-27-23(30)32-28-22/h6-9,12-13,25H,4-5H2,1-3H3,(H,27,28,30)/t12-/m1/s1.

What are the key properties of 3-[6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

3-[6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 452.90 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-3-[[(1R)-1-(2-cyclopropyl-3,6-dimethyl-4-oxochromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 169269979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169269979 — identifiers, structure, computed properties (public domain)

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