[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate

C27H33N3O9 — CID 18682124

About [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate

[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate (PubChem CID 18682124) has the molecular formula C27H33N3O9 and a molecular weight of 543.57 g/mol. Its IUPAC name is [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate
• PubChem CID: 18682124
• Molecular Formula: C27H33N3O9
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.22
• IUPAC Name: [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate
• SMILES: COc1ccnc(C(=O)NC2COC(=O)C(Cc3ccccc3)C(OC(=O)NC(C)(C)C)C(C)OC2=O)c1O
• InChI: InChI=1S/C27H33N3O9/c1-15-22(39-26(35)30-27(2,3)4)17(13-16-9-7-6-8-10-16)24(33)37-14-18(25(34)38-15)29-23(32)20-21(31)19(36-5)11-12-28-20/h6-12,15,17-18,22,31H,13-14H2,1-5H3,(H,29,32)(H,30,35)
• InChIKey: DBHOZHOHQFGNLI-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 162.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate?

The IUPAC name of [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate (CID 18682124) is [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate.

What is the SMILES notation for [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate?

The canonical SMILES for [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate is COc1ccnc(C(=O)NC2COC(=O)C(Cc3ccccc3)C(OC(=O)NC(C)(C)C)C(C)OC2=O)c1O.

What is the InChIKey of [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate?

The InChIKey is DBHOZHOHQFGNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O9/c1-15-22(39-26(35)30-27(2,3)4)17(13-16-9-7-6-8-10-16)24(33)37-14-18(25(34)38-15)29-23(32)20-21(31)19(36-5)11-12-28-20/h6-12,15,17-18,22,31H,13-14H2,1-5H3,(H,29,32)(H,30,35).

What are the key properties of [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate?

[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate has a molecular weight of 543.57 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] N-tert-butylcarbamate is sourced from PubChem (CID 18682124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).