(5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate

C26H37N3O8 — CID 155298269

About (5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate

(5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 155298269) has the molecular formula C26H37N3O8 and a molecular weight of 519.60 g/mol. Its IUPAC name is (5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

• Compound Name: (5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
• PubChem CID: 155298269
• Molecular Formula: C26H37N3O8
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.26
• IUPAC Name: (5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
• SMILES: COC(CCCCNCOC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C26H37N3O8/c1-26(2,3)37-25(32)28-29-16-14-20(30)23(35-17-19-11-7-6-8-12-19)22(29)24(31)36-18-27-15-10-9-13-21(33-4)34-5/h6-8,11-12,14,16,21,27H,9-10,13,15,17-18H2,1-5H3,(H,28,32)
• InChIKey: GCNKUHKNDUGCKC-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 126.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?

The IUPAC name of (5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate (CID 155298269) is (5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate.

What is the SMILES notation for (5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?

The canonical SMILES for (5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate is COC(CCCCNCOC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C)OC.

What is the InChIKey of (5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?

The InChIKey is GCNKUHKNDUGCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O8/c1-26(2,3)37-25(32)28-29-16-14-20(30)23(35-17-19-11-7-6-8-12-19)22(29)24(31)36-18-27-15-10-9-13-21(33-4)34-5/h6-8,11-12,14,16,21,27H,9-10,13,15,17-18H2,1-5H3,(H,28,32).

What are the key properties of (5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?

(5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 519.60 g/mol, XLogP of 3.40, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 155298269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).