3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C22H25Cl2N3O7 — CID 174231682

About 3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 174231682) has the molecular formula C22H25Cl2N3O7 and a molecular weight of 514.36 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: 3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• PubChem CID: 174231682
• Molecular Formula: C22H25Cl2N3O7
• Molecular Weight: 514.36 g/mol
• Exact Mass: 513.11
• IUPAC Name: 3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
• SMILES: COc1ccnc(C(=O)NC(C)C(=O)OC(C)C(C)c2ncc(Cl)cc2Cl)c1OCOC(C)=O
• InChI: InChI=1S/C22H25Cl2N3O7/c1-11(18-16(24)8-15(23)9-26-18)13(3)34-22(30)12(2)27-21(29)19-20(33-10-32-14(4)28)17(31-5)6-7-25-19/h6-9,11-13H,10H2,1-5H3,(H,27,29)
• InChIKey: HTGCBBNPBBDUQN-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 125.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.36
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The IUPAC name of 3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 174231682) is 3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

What is the SMILES notation for 3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The canonical SMILES for 3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)NC(C)C(=O)OC(C)C(C)c2ncc(Cl)cc2Cl)c1OCOC(C)=O.

What is the InChIKey of 3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

The InChIKey is HTGCBBNPBBDUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O7/c1-11(18-16(24)8-15(23)9-26-18)13(3)34-22(30)12(2)27-21(29)19-20(33-10-32-14(4)28)17(31-5)6-7-25-19/h6-9,11-13H,10H2,1-5H3,(H,27,29).

What are the key properties of 3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?

3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 514.36 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 174231682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).