4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione

C30H27BrN4O3 — CID 160877498

About 4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione

4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione (PubChem CID 160877498) has the molecular formula C30H27BrN4O3 and a molecular weight of 571.48 g/mol. Its IUPAC name is 4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione.

Molecular Properties

• Compound Name: 4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
• PubChem CID: 160877498
• Molecular Formula: C30H27BrN4O3
• Molecular Weight: 571.48 g/mol
• Exact Mass: 570.13
• IUPAC Name: 4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
• SMILES: O=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(Br)cc13)CC(C(=O)N1CCCCC1)CC2
• InChI: InChI=1S/C30H27BrN4O3/c31-20-13-19-12-18(30(38)33-8-3-1-4-9-33)7-11-34-17-22(21(14-20)29(19)34)27-24(36)15-25(37)28(27)23-16-32-26-6-2-5-10-35(23)26/h2,5-6,10,13-14,16-18H,1,3-4,7-9,11-12,15H2
• InChIKey: IADPISRGKWIICN-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 76.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?

The IUPAC name of 4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione (CID 160877498) is 4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione.

What is the SMILES notation for 4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?

The canonical SMILES for 4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione is O=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(Br)cc13)CC(C(=O)N1CCCCC1)CC2.

What is the InChIKey of 4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?

The InChIKey is IADPISRGKWIICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN4O3/c31-20-13-19-12-18(30(38)33-8-3-1-4-9-33)7-11-34-17-22(21(14-20)29(19)34)27-24(36)15-25(37)28(27)23-16-32-26-6-2-5-10-35(23)26/h2,5-6,10,13-14,16-18H,1,3-4,7-9,11-12,15H2.

What are the key properties of 4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?

4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione has a molecular weight of 571.48 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-bromo-10-(piperidine-1-carbonyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 160877498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).