1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

C25H30N6O4 — CID 131951536

About 1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one

1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (PubChem CID 131951536) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

Molecular Properties

• Compound Name: 1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
• PubChem CID: 131951536
• Molecular Formula: C25H30N6O4
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.23
• IUPAC Name: 1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one
• SMILES: Cc1oncc1C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O
• InChI: InChI=1S/C25H30N6O4/c1-18-22(16-27-35-18)23(32)30-12-8-25(9-13-30)15-20-17-31(29-28-20)11-2-14-34-21-5-3-19(4-6-21)7-10-26-24(25)33/h3-6,16-17H,2,7-15H2,1H3,(H,26,33)
• InChIKey: AFZZQOAAIRPHJZ-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 115.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

The IUPAC name of 1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one (CID 131951536) is 1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one.

What is the SMILES notation for 1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

The canonical SMILES for 1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is Cc1oncc1C(=O)N1CCC2(CC1)Cc1cn(nn1)CCCOc1ccc(cc1)CCNC2=O.

What is the InChIKey of 1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

The InChIKey is AFZZQOAAIRPHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-18-22(16-27-35-18)23(32)30-12-8-25(9-13-30)15-20-17-31(29-28-20)11-2-14-34-21-5-3-19(4-6-21)7-10-26-24(25)33/h3-6,16-17H,2,7-15H2,1H3,(H,26,33).

What are the key properties of 1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one?

1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one has a molecular weight of 478.55 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(5-methyl-1,2-oxazole-4-carbonyl)spiro[2-oxa-6,7,8,13-tetrazatricyclo[14.2.2.16,9]henicosa-1(19),7,9(21),16(20),17-pentaene-11,4'-piperidine]-12-one is sourced from PubChem (CID 131951536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).