ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate

C26H28BrN3O5 — CID 98462446

About ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate

ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate (PubChem CID 98462446) has the molecular formula C26H28BrN3O5 and a molecular weight of 542.43 g/mol. Its IUPAC name is ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate
• PubChem CID: 98462446
• Molecular Formula: C26H28BrN3O5
• Molecular Weight: 542.43 g/mol
• Exact Mass: 541.12
• IUPAC Name: ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccc(Br)cc34)c2)C1
• InChI: InChI=1S/C26H28BrN3O5/c1-3-34-24(32)17-7-5-11-29(15-17)23(31)16-6-4-8-19(12-16)30-25(33)28-21-14-26(30,2)35-22-10-9-18(27)13-20(21)22/h4,6,8-10,12-13,17,21H,3,5,7,11,14-15H2,1-2H3,(H,28,33)/t17-,21-,26+/m0/s1
• InChIKey: BQYFJSKSFWSXAZ-WOILTVAASA-N
• XLogP: 4.63
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate (CID 98462446) is ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2cccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccc(Br)cc34)c2)C1.

What is the InChIKey of ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate?

The InChIKey is BQYFJSKSFWSXAZ-WOILTVAASA-N. The full InChI is InChI=1S/C26H28BrN3O5/c1-3-34-24(32)17-7-5-11-29(15-17)23(31)16-6-4-8-19(12-16)30-25(33)28-21-14-26(30,2)35-22-10-9-18(27)13-20(21)22/h4,6,8-10,12-13,17,21H,3,5,7,11,14-15H2,1-2H3,(H,28,33)/t17-,21-,26+/m0/s1.

What are the key properties of ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate?

ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate has a molecular weight of 542.43 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[3-[(1S,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 98462446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).