N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide

C28H30N6O4S — CID 176666586

About N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide

N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide (PubChem CID 176666586) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide
• PubChem CID: 176666586
• Molecular Formula: C28H30N6O4S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.20
• IUPAC Name: N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide
• SMILES: COC1(OC)CCN(c2cccc(-c3ccc4cnc(CNC(=O)c5cncc(SC)c5)cc4n3)n2)CC1O
• InChI: InChI=1S/C28H30N6O4S/c1-37-28(38-2)9-10-34(17-25(28)35)26-6-4-5-22(33-26)23-8-7-18-14-30-20(12-24(18)32-23)15-31-27(36)19-11-21(39-3)16-29-13-19/h4-8,11-14,16,25,35H,9-10,15,17H2,1-3H3,(H,31,36)
• InChIKey: TZIHUPKZDMWSSJ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 122.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide?

The IUPAC name of N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide (CID 176666586) is N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide.

What is the SMILES notation for N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide?

The canonical SMILES for N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide is COC1(OC)CCN(c2cccc(-c3ccc4cnc(CNC(=O)c5cncc(SC)c5)cc4n3)n2)CC1O.

What is the InChIKey of N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide?

The InChIKey is TZIHUPKZDMWSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-37-28(38-2)9-10-34(17-25(28)35)26-6-4-5-22(33-26)23-8-7-18-14-30-20(12-24(18)32-23)15-31-27(36)19-11-21(39-3)16-29-13-19/h4-8,11-14,16,25,35H,9-10,15,17H2,1-3H3,(H,31,36).

What are the key properties of N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide?

N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide has a molecular weight of 546.65 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[6-(3-hydroxy-4,4-dimethoxypiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 176666586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).