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

C25H20ClN5O4 — CID 169270762

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

3-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 169270762) has the molecular formula C25H20ClN5O4 and a molecular weight of 489.92 g/mol. Its IUPAC name is 3-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 169270762
• Molecular Formula: C25H20ClN5O4
• Molecular Weight: 489.92 g/mol
• Exact Mass: 489.12
• IUPAC Name: 3-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-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(-c3cccnc3)c(C)c(=O)c2c1
• InChI: InChI=1S/C25H20ClN5O4/c1-12-9-16(14(3)28-18-6-7-19(26)29-20(18)24-30-25(33)35-31-24)23-17(10-12)21(32)13(2)22(34-23)15-5-4-8-27-11-15/h4-11,14,28H,1-3H3,(H,30,31,33)/t14-/m1/s1
• InChIKey: VWASMJFDFGCBNA-CQSZACIVSA-N
• XLogP: 5.04
• TPSA: 126.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.92
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 169270762) is 3-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-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-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-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(-c3cccnc3)c(C)c(=O)c2c1.

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

The InChIKey is VWASMJFDFGCBNA-CQSZACIVSA-N. The full InChI is InChI=1S/C25H20ClN5O4/c1-12-9-16(14(3)28-18-6-7-19(26)29-20(18)24-30-25(33)35-31-24)23-17(10-12)21(32)13(2)22(34-23)15-5-4-8-27-11-15/h4-11,14,28H,1-3H3,(H,30,31,33)/t14-/m1/s1.

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

3-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 489.92 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 169270762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).