6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid

C29H37ClN4O5 — CID 142698764

About 6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid

6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid (PubChem CID 142698764) has the molecular formula C29H37ClN4O5 and a molecular weight of 557.09 g/mol. Its IUPAC name is 6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid.

Molecular Properties

• Compound Name: 6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid
• PubChem CID: 142698764
• Molecular Formula: C29H37ClN4O5
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.25
• IUPAC Name: 6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid
• SMILES: O=C(O)NCCCCCCNC(=O)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1
• InChI: InChI=1S/C29H37ClN4O5/c30-22-9-10-23(24(19-22)28(36)31-13-5-1-2-6-14-32-29(37)38)21-11-15-33(16-12-21)17-18-34-25-7-3-4-8-26(25)39-20-27(34)35/h3-4,7-10,19,21,32H,1-2,5-6,11-18,20H2,(H,31,36)(H,37,38)
• InChIKey: LWNYJFBPJJJUHQ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid?

The IUPAC name of 6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid (CID 142698764) is 6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid.

What is the SMILES notation for 6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid?

The canonical SMILES for 6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid is O=C(O)NCCCCCCNC(=O)c1cc(Cl)ccc1C1CCN(CCN2C(=O)COc3ccccc32)CC1.

What is the InChIKey of 6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid?

The InChIKey is LWNYJFBPJJJUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O5/c30-22-9-10-23(24(19-22)28(36)31-13-5-1-2-6-14-32-29(37)38)21-11-15-33(16-12-21)17-18-34-25-7-3-4-8-26(25)39-20-27(34)35/h3-4,7-10,19,21,32H,1-2,5-6,11-18,20H2,(H,31,36)(H,37,38).

What are the key properties of 6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid?

6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid has a molecular weight of 557.09 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]hexylcarbamic acid is sourced from PubChem (CID 142698764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).