methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate

C30H33I3N6O6 — CID 118697659

IUPACmethyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate
SMILESCOC(=O)c1cc(I)cc(CN2CCN(Cc3cc(I)cc(C(=O)OC)n3)CCN(Cc3cc(I)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C30H33I3N6O6/c1-43-28(40)25-13-19(31)10-22(34-25)16-37-4-6-38(17-23-11-20(32)14-26(35-23)29(41)44-2)8-9-39(7-5-37)18-24-12-21(33)15-27(36-24)30(42)45-3/h10-15H,4-9,16-18H2,1-3H3
InChIKeyOKTOJJVZQKAFSS-UHFFFAOYSA-N
MW954.34 g/mol
LogP3.87
Rot. Bonds9

About methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate

methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate (PubChem CID 118697659) has the molecular formula C30H33I3N6O6 and a molecular weight of 954.34 g/mol. Its IUPAC name is methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate
PubChem CID118697659
Molecular FormulaC30H33I3N6O6
Molecular Weight954.34 g/mol
Exact Mass953.96
IUPAC Namemethyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate
SMILESCOC(=O)c1cc(I)cc(CN2CCN(Cc3cc(I)cc(C(=O)OC)n3)CCN(Cc3cc(I)cc(C(=O)OC)n3)CC2)n1
InChIInChI=1S/C30H33I3N6O6/c1-43-28(40)25-13-19(31)10-22(34-25)16-37-4-6-38(17-23-11-20(32)14-26(35-23)29(41)44-2)8-9-39(7-5-37)18-24-12-21(33)15-27(36-24)30(42)45-3/h10-15H,4-9,16-18H2,1-3H3
InChIKeyOKTOJJVZQKAFSS-UHFFFAOYSA-N
XLogP3.87
TPSA127.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate?
The IUPAC name of methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate (CID 118697659) is methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate is COC(=O)c1cc(I)cc(CN2CCN(Cc3cc(I)cc(C(=O)OC)n3)CCN(Cc3cc(I)cc(C(=O)OC)n3)CC2)n1.
What is the InChIKey of methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate?
The InChIKey is OKTOJJVZQKAFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33I3N6O6/c1-43-28(40)25-13-19(31)10-22(34-25)16-37-4-6-38(17-23-11-20(32)14-26(35-23)29(41)44-2)8-9-39(7-5-37)18-24-12-21(33)15-27(36-24)30(42)45-3/h10-15H,4-9,16-18H2,1-3H3.
What are the key properties of methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate?
methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate has a molecular weight of 954.34 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4,7-bis[(4-iodo-6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4-iodopyridine-2-carboxylate is sourced from PubChem (CID 118697659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).