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

C27H24ClN7O4 — CID 169269443

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

3-[3-[[(1R)-1-[2-[5-amino-6-(methyliminomethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 169269443) has the molecular formula C27H24ClN7O4 and a molecular weight of 545.99 g/mol. Its IUPAC name is 3-[3-[[(1R)-1-[2-[5-amino-6-(methyliminomethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[3-[[(1R)-1-[2-[5-amino-6-(methyliminomethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 169269443
• Molecular Formula: C27H24ClN7O4
• Molecular Weight: 545.99 g/mol
• Exact Mass: 545.16
• IUPAC Name: 3-[3-[[(1R)-1-[2-[5-amino-6-(methyliminomethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C/N=C/c1nc(-c2oc3c([C@@H](C)Nc4ccc(Cl)nc4-c4noc(=O)[nH]4)cc(C)cc3c(=O)c2C)ccc1N
• InChI: InChI=1S/C27H24ClN7O4/c1-12-9-15(14(3)31-18-7-8-21(28)33-22(18)26-34-27(37)39-35-26)25-16(10-12)23(36)13(2)24(38-25)19-6-5-17(29)20(32-19)11-30-4/h5-11,14,31H,29H2,1-4H3,(H,34,35,37)/b30-11+/t14-/m1/s1
• InChIKey: YFAPLPPSUABMOA-RAIGILNVSA-N
• XLogP: 4.67
• TPSA: 165.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.99
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[(1R)-1-[2-[5-amino-6-(methyliminomethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 169269443) is 3-[3-[[(1R)-1-[2-[5-amino-6-(methyliminomethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[3-[[(1R)-1-[2-[5-amino-6-(methyliminomethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is C/N=C/c1nc(-c2oc3c([C@@H](C)Nc4ccc(Cl)nc4-c4noc(=O)[nH]4)cc(C)cc3c(=O)c2C)ccc1N.

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

The InChIKey is YFAPLPPSUABMOA-RAIGILNVSA-N. The full InChI is InChI=1S/C27H24ClN7O4/c1-12-9-15(14(3)31-18-7-8-21(28)33-22(18)26-34-27(37)39-35-26)25-16(10-12)23(36)13(2)24(38-25)19-6-5-17(29)20(32-19)11-30-4/h5-11,14,31H,29H2,1-4H3,(H,34,35,37)/b30-11+/t14-/m1/s1.

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

3-[3-[[(1R)-1-[2-[5-amino-6-(methyliminomethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 545.99 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(1R)-1-[2-[5-amino-6-(methyliminomethyl)-2-pyridinyl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 169269443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).