4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one

C27H36N8O2 — CID 86270452

About 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one

4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one (PubChem CID 86270452) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one.

Molecular Properties

• Compound Name: 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one
• PubChem CID: 86270452
• Molecular Formula: C27H36N8O2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.30
• IUPAC Name: 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one
• SMILES: CC(C)N1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N3C(C4)C(=O)NCC34CCCCC4)nc2)CC1
• InChI: InChI=1S/C27H36N8O2/c1-18(2)33-10-12-34(13-11-33)25(37)19-6-7-22(28-15-19)31-26-29-16-20-14-21-24(36)30-17-27(8-4-3-5-9-27)35(21)23(20)32-26/h6-7,15-16,18,21H,3-5,8-14,17H2,1-2H3,(H,30,36)(H,28,29,31,32)
• InChIKey: CEOKFCFISQKFBI-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 106.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one?

The IUPAC name of 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one (CID 86270452) is 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one.

What is the SMILES notation for 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one?

The canonical SMILES for 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one is CC(C)N1CCN(C(=O)c2ccc(Nc3ncc4c(n3)N3C(C4)C(=O)NCC34CCCCC4)nc2)CC1.

What is the InChIKey of 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one?

The InChIKey is CEOKFCFISQKFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-18(2)33-10-12-34(13-11-33)25(37)19-6-7-22(28-15-19)31-26-29-16-20-14-21-24(36)30-17-27(8-4-3-5-9-27)35(21)23(20)32-26/h6-7,15-16,18,21H,3-5,8-14,17H2,1-2H3,(H,30,36)(H,28,29,31,32).

What are the key properties of 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one?

4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one has a molecular weight of 504.64 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6-triene-13,1'-cyclohexane]-10-one is sourced from PubChem (CID 86270452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).