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

C26H22ClN5O4 — CID 174170763

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

3-[6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(6-methylidene-1H-pyridin-2-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 174170763) has the molecular formula C26H22ClN5O4 and a molecular weight of 503.95 g/mol. Its IUPAC name is 3-[6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(6-methylidene-1H-pyridin-2-yl)-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-[3,6-dimethyl-2-(6-methylidene-1H-pyridin-2-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 174170763
• Molecular Formula: C26H22ClN5O4
• Molecular Weight: 503.95 g/mol
• Exact Mass: 503.14
• IUPAC Name: 3-[6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(6-methylidene-1H-pyridin-2-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C=C1C=CC=C(c2oc3c([C@@H](C)Nc4ccc(Cl)nc4-c4noc(=O)[nH]4)cc(C)cc3c(=O)c2C)N1
• InChI: InChI=1S/C26H22ClN5O4/c1-12-10-16(15(4)29-18-8-9-20(27)30-21(18)25-31-26(34)36-32-25)24-17(11-12)22(33)14(3)23(35-24)19-7-5-6-13(2)28-19/h5-11,15,28-29H,2H2,1,3-4H3,(H,31,32,34)/t15-/m1/s1
• InChIKey: QKTNJDLFFHUMBZ-OAHLLOKOSA-N
• XLogP: 4.99
• TPSA: 126.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.95
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
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-2-(6-methylidene-1H-pyridin-2-yl)-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-[3,6-dimethyl-2-(6-methylidene-1H-pyridin-2-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 174170763) is 3-[6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(6-methylidene-1H-pyridin-2-yl)-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-[3,6-dimethyl-2-(6-methylidene-1H-pyridin-2-yl)-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-[3,6-dimethyl-2-(6-methylidene-1H-pyridin-2-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is C=C1C=CC=C(c2oc3c([C@@H](C)Nc4ccc(Cl)nc4-c4noc(=O)[nH]4)cc(C)cc3c(=O)c2C)N1.

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

The InChIKey is QKTNJDLFFHUMBZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H22ClN5O4/c1-12-10-16(15(4)29-18-8-9-20(27)30-21(18)25-31-26(34)36-32-25)24-17(11-12)22(33)14(3)23(35-24)19-7-5-6-13(2)28-19/h5-11,15,28-29H,2H2,1,3-4H3,(H,31,32,34)/t15-/m1/s1.

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

3-[6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(6-methylidene-1H-pyridin-2-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 503.95 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 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-2-(6-methylidene-1H-pyridin-2-yl)-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 174170763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).