1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide

C23H32ClN2O8P — CID 134557515

About 1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide

1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide (PubChem CID 134557515) has the molecular formula C23H32ClN2O8P and a molecular weight of 530.94 g/mol. Its IUPAC name is 1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide
• PubChem CID: 134557515
• Molecular Formula: C23H32ClN2O8P
• Molecular Weight: 530.94 g/mol
• Exact Mass: 530.16
• IUPAC Name: 1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide
• SMILES: COC(COP1(=O)OCCC(c2cccc(Cl)c2)O1)[C@H](CN1C=CCC(C(N)=O)=C1)OC(C)(C)O
• InChI: InChI=1S/C23H32ClN2O8P/c1-23(2,28)33-20(14-26-10-5-7-17(13-26)22(25)27)21(30-3)15-32-35(29)31-11-9-19(34-35)16-6-4-8-18(24)12-16/h4-6,8,10,12-13,19-21,28H,7,9,11,14-15H2,1-3H3,(H2,25,27)/t19?,20-,21?,35?/m0/s1
• InChIKey: ZWOGEXMYPLNAPV-HEARCFGKSA-N
• XLogP: 3.66
• TPSA: 129.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.94
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide?

The IUPAC name of 1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide (CID 134557515) is 1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide.

What is the SMILES notation for 1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide?

The canonical SMILES for 1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide is COC(COP1(=O)OCCC(c2cccc(Cl)c2)O1)[C@H](CN1C=CCC(C(N)=O)=C1)OC(C)(C)O.

What is the InChIKey of 1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide?

The InChIKey is ZWOGEXMYPLNAPV-HEARCFGKSA-N. The full InChI is InChI=1S/C23H32ClN2O8P/c1-23(2,28)33-20(14-26-10-5-7-17(13-26)22(25)27)21(30-3)15-32-35(29)31-11-9-19(34-35)16-6-4-8-18(24)12-16/h4-6,8,10,12-13,19-21,28H,7,9,11,14-15H2,1-3H3,(H2,25,27)/t19?,20-,21?,35?/m0/s1.

What are the key properties of 1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide?

1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide has a molecular weight of 530.94 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[[4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]-2-(2-hydroxypropan-2-yloxy)-3-methoxybutyl]-4H-pyridine-3-carboxamide is sourced from PubChem (CID 134557515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).