benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate

C38H43ClN4O5 — CID 69041492

About benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate

benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 69041492) has the molecular formula C38H43ClN4O5 and a molecular weight of 671.24 g/mol. Its IUPAC name is benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 69041492
• Molecular Formula: C38H43ClN4O5
• Molecular Weight: 671.24 g/mol
• Exact Mass: 670.29
• IUPAC Name: benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
• SMILES: O=C1C=CC=C(C2=CN(CCN3CCC(c4ccc(Cl)cc4C(=O)NCC4CCN(C(=O)OCc5ccccc5)CC4)CC3)C=CO2)C1
• InChI: InChI=1S/C38H43ClN4O5/c39-32-9-10-34(30-13-15-41(16-14-30)19-20-42-21-22-47-36(26-42)31-7-4-8-33(44)23-31)35(24-32)37(45)40-25-28-11-17-43(18-12-28)38(46)48-27-29-5-2-1-3-6-29/h1-10,21-22,24,26,28,30H,11-20,23,25,27H2,(H,40,45)
• InChIKey: HHSORJVAYAPJGT-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.24
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate (CID 69041492) is benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate is O=C1C=CC=C(C2=CN(CCN3CCC(c4ccc(Cl)cc4C(=O)NCC4CCN(C(=O)OCc5ccccc5)CC4)CC3)C=CO2)C1.

What is the InChIKey of benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is HHSORJVAYAPJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClN4O5/c39-32-9-10-34(30-13-15-41(16-14-30)19-20-42-21-22-47-36(26-42)31-7-4-8-33(44)23-31)35(24-32)37(45)40-25-28-11-17-43(18-12-28)38(46)48-27-29-5-2-1-3-6-29/h1-10,21-22,24,26,28,30H,11-20,23,25,27H2,(H,40,45).

What are the key properties of benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?

benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 671.24 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[[5-chloro-2-[1-[2-[2-(5-oxocyclohexa-1,3-dien-1-yl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 69041492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).