[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate

C30H37IN6O8 — CID 155587044

About [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate

[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate (PubChem CID 155587044) has the molecular formula C30H37IN6O8 and a molecular weight of 736.56 g/mol. Its IUPAC name is [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate.

Molecular Properties

• Compound Name: [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate
• PubChem CID: 155587044
• Molecular Formula: C30H37IN6O8
• Molecular Weight: 736.56 g/mol
• Exact Mass: 736.17
• IUPAC Name: [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate
• SMILES: CC(C)(C)OC(=O)Cc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2I)c2ncnn12
• InChI: InChI=1S/C30H37IN6O8/c1-28(2,3)43-22(38)15-18-11-13-21(23-32-16-33-37(18)23)42-24(39)19-12-10-17(14-20(19)31)34-25(35-26(40)44-29(4,5)6)36-27(41)45-30(7,8)9/h10-14,16H,15H2,1-9H3,(H2,34,35,36,40,41)
• InChIKey: KJSFAXQRNQOZHL-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 171.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.56
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate?

The IUPAC name of [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate (CID 155587044) is [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate.

What is the SMILES notation for [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate?

The canonical SMILES for [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate is CC(C)(C)OC(=O)Cc1ccc(OC(=O)c2ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc2I)c2ncnn12.

What is the InChIKey of [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate?

The InChIKey is KJSFAXQRNQOZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37IN6O8/c1-28(2,3)43-22(38)15-18-11-13-21(23-32-16-33-37(18)23)42-24(39)19-12-10-17(14-20(19)31)34-25(35-26(40)44-29(4,5)6)36-27(41)45-30(7,8)9/h10-14,16H,15H2,1-9H3,(H2,34,35,36,40,41).

What are the key properties of [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate?

[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate has a molecular weight of 736.56 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-iodobenzoate is sourced from PubChem (CID 155587044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).