3-[6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C28H26ClN5O4 — CID 174171066

About 3-[6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-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-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 174171066) has the molecular formula C28H26ClN5O4 and a molecular weight of 532.00 g/mol. Its IUPAC name is 3-[6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-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-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 174171066
• Molecular Formula: C28H26ClN5O4
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.17
• IUPAC Name: 3-[6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-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(-c3ccn4c3CCCC4)c(C)c(=O)c2c1
• InChI: InChI=1S/C28H26ClN5O4/c1-14-12-18(16(3)30-20-7-8-22(29)31-23(20)27-32-28(36)38-33-27)26-19(13-14)24(35)15(2)25(37-26)17-9-11-34-10-5-4-6-21(17)34/h7-9,11-13,16,30H,4-6,10H2,1-3H3,(H,32,33,36)/t16-/m1/s1
• InChIKey: TZOZIPJVVKMQGT-MRXNPFEDSA-N
• XLogP: 5.78
• TPSA: 118.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	5.78
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-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-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-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 174171066) is 3-[6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-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-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-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-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-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(-c3ccn4c3CCCC4)c(C)c(=O)c2c1.

What is the InChIKey of 3-[6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is TZOZIPJVVKMQGT-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H26ClN5O4/c1-14-12-18(16(3)30-20-7-8-22(29)31-23(20)27-32-28(36)38-33-27)26-19(13-14)24(35)15(2)25(37-26)17-9-11-34-10-5-4-6-21(17)34/h7-9,11-13,16,30H,4-6,10H2,1-3H3,(H,32,33,36)/t16-/m1/s1.

What are the key properties of 3-[6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-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-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 532.00 g/mol, XLogP of 5.78, 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-(5,6,7,8-tetrahydroindolizin-1-yl)chromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 174171066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).