ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate

C29H36N6O11 — CID 162770880

About ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate

ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate (PubChem CID 162770880) has the molecular formula C29H36N6O11 and a molecular weight of 644.64 g/mol. Its IUPAC name is ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate
• PubChem CID: 162770880
• Molecular Formula: C29H36N6O11
• Molecular Weight: 644.64 g/mol
• Exact Mass: 644.24
• IUPAC Name: ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate
• SMILES: CCOC(=O)CCn1nnnc1-c1nc2cc(C)c(C)cc2n(C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)c1=O
• InChI: InChI=1S/C29H36N6O11/c1-8-42-25(40)9-10-35-28(31-32-33-35)26-29(41)34(22-12-16(3)15(2)11-21(22)30-26)13-23(44-18(5)37)27(46-20(7)39)24(45-19(6)38)14-43-17(4)36/h11-12,23-24,27H,8-10,13-14H2,1-7H3/t23-,24+,27-/m0/s1
• InChIKey: OSCACIXDMZJKQI-XFAFFCHDSA-N
• XLogP: 0.98
• TPSA: 209.99 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.64
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate?

The IUPAC name of ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate (CID 162770880) is ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate?

The canonical SMILES for ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate is CCOC(=O)CCn1nnnc1-c1nc2cc(C)c(C)cc2n(C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)c1=O.

What is the InChIKey of ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate?

The InChIKey is OSCACIXDMZJKQI-XFAFFCHDSA-N. The full InChI is InChI=1S/C29H36N6O11/c1-8-42-25(40)9-10-35-28(31-32-33-35)26-29(41)34(22-12-16(3)15(2)11-21(22)30-26)13-23(44-18(5)37)27(46-20(7)39)24(45-19(6)38)14-43-17(4)36/h11-12,23-24,27H,8-10,13-14H2,1-7H3/t23-,24+,27-/m0/s1.

What are the key properties of ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate?

ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate has a molecular weight of 644.64 g/mol, XLogP of 0.98, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[6,7-dimethyl-3-oxo-4-[(2S,3S,4R)-2,3,4,5-tetraacetyloxypentyl]quinoxalin-2-yl]tetrazol-1-yl]propanoate is sourced from PubChem (CID 162770880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).