3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C26H27ClN6O5 — CID 169269703

About 3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 169269703) has the molecular formula C26H27ClN6O5 and a molecular weight of 538.99 g/mol. Its IUPAC name is 3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 169269703
• Molecular Formula: C26H27ClN6O5
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.17
• IUPAC Name: 3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: COCC/N=C/C(=C\N)c1oc2c(C(C)Nc3ccc(Cl)nc3-c3noc(=O)[nH]3)cc(C)cc2c(=O)c1C
• InChI: InChI=1S/C26H27ClN6O5/c1-13-9-17(15(3)30-19-5-6-20(27)31-21(19)25-32-26(35)38-33-25)24-18(10-13)22(34)14(2)23(37-24)16(11-28)12-29-7-8-36-4/h5-6,9-12,15,30H,7-8,28H2,1-4H3,(H,32,33,35)/b16-11+,29-12+
• InChIKey: IZBMJUZURAJERQ-DVMIHZDRSA-N
• XLogP: 3.99
• TPSA: 161.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	3.99
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 169269703) is 3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is COCC/N=C/C(=C\N)c1oc2c(C(C)Nc3ccc(Cl)nc3-c3noc(=O)[nH]3)cc(C)cc2c(=O)c1C.

What is the InChIKey of 3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is IZBMJUZURAJERQ-DVMIHZDRSA-N. The full InChI is InChI=1S/C26H27ClN6O5/c1-13-9-17(15(3)30-19-5-6-20(27)31-21(19)25-32-26(35)38-33-25)24-18(10-13)22(34)14(2)23(37-24)16(11-28)12-29-7-8-36-4/h5-6,9-12,15,30H,7-8,28H2,1-4H3,(H,32,33,35)/b16-11+,29-12+.

What are the key properties of 3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 538.99 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[2-[(E)-1-amino-3-(2-methoxyethylimino)prop-1-en-2-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethylamino]-6-chloro-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 169269703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).