1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

C29H26N4O6 — CID 135441346

About 1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one

1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 135441346) has the molecular formula C29H26N4O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is 1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 135441346
• Molecular Formula: C29H26N4O6
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.19
• IUPAC Name: 1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4noc(=O)[nH]4)ccc2O3)cc2c(C3CC3)nccc12
• InChI: InChI=1S/C29H26N4O6/c1-37-24-14-18(13-20-19(24)6-9-30-25(20)16-2-3-16)27(35)33-10-7-29(8-11-33)15-22(34)21-12-17(4-5-23(21)38-29)26-31-28(36)39-32-26/h4-6,9,12-14,16H,2-3,7-8,10-11,15H2,1H3,(H,31,32,36)
• InChIKey: ZCQPOIRUIWMPCB-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 127.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 135441346) is 1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4noc(=O)[nH]4)ccc2O3)cc2c(C3CC3)nccc12.

What is the InChIKey of 1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is ZCQPOIRUIWMPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O6/c1-37-24-14-18(13-20-19(24)6-9-30-25(20)16-2-3-16)27(35)33-10-7-29(8-11-33)15-22(34)21-12-17(4-5-23(21)38-29)26-31-28(36)39-32-26/h4-6,9,12-14,16H,2-3,7-8,10-11,15H2,1H3,(H,31,32,36).

What are the key properties of 1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one?

1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 526.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(1-cyclopropyl-5-methoxyisoquinoline-7-carbonyl)-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 135441346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).