2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+)

C29H30FeN7O7+ — CID 167335531

IUPAC2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+)
SMILESCOC(=O)c1ccc(C(=O)[N-]CCN(CC[N-]C(=O)c2ccc(C)cn2)CC[N-]C(=O)c2ccc(C(=O)OC)cn2)nc1.[Fe+4]
InChIInChI=1S/C29H33N7O7.Fe/c1-19-4-7-22(33-16-19)25(37)30-10-13-36(14-11-31-26(38)23-8-5-20(17-34-23)28(40)42-2)15-12-32-27(39)24-9-6-21(18-35-24)29(41)43-3;/h4-9,16-18H,10-15H2,1-3H3,(H3,30,31,32,37,38,39);/q;+4/p-3
InChIKeyASMVMHVEHODATJ-UHFFFAOYSA-K
MW644.45 g/mol
LogP2.99
Rot. Bonds14

About 2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+)

2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+) (PubChem CID 167335531) has the molecular formula C29H30FeN7O7+ and a molecular weight of 644.45 g/mol. Its IUPAC name is 2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+).

Molecular Properties

Compound Name2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+)
PubChem CID167335531
Molecular FormulaC29H30FeN7O7+
Molecular Weight644.45 g/mol
Exact Mass644.16
IUPAC Name2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+)
SMILESCOC(=O)c1ccc(C(=O)[N-]CCN(CC[N-]C(=O)c2ccc(C)cn2)CC[N-]C(=O)c2ccc(C(=O)OC)cn2)nc1.[Fe+4]
InChIInChI=1S/C29H33N7O7.Fe/c1-19-4-7-22(33-16-19)25(37)30-10-13-36(14-11-31-26(38)23-8-5-20(17-34-23)28(40)42-2)15-12-32-27(39)24-9-6-21(18-35-24)29(41)43-3;/h4-9,16-18H,10-15H2,1-3H3,(H3,30,31,32,37,38,39);/q;+4/p-3
InChIKeyASMVMHVEHODATJ-UHFFFAOYSA-K
XLogP2.99
TPSA188.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(acetonitrile);methyl 6-[2-[bis[2-[(5-methoxycarbonyl-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridine-3-carboxylate;nickel(2+);diperchlorate
CID 139138049
cobalt(3+);methanol;5-methoxycarbonyl-N-[2-[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl-[2-[[(5-methoxycarbonyl-2-pyridinyl)-oxidomethylidene]amino]ethyl]amino]ethyl]pyridine-2-carboximidate;acetate;pentahydrate
CID 139164239
6-[[4-[(5-Carboxy-2-pyridinyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazonan-1-yl]methyl]pyridine-3-carboxylic acid;iron(5+);chloride;tetrafluoroborate;hydrate
CID 168348367
2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]acetic acid;manganese(2+)
CID 145758526
manganese;2-[(2-methanidyloxy-2-oxoethyl)-[(2S)-2-[(2-methanidyloxy-2-oxoethyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]cyclohexyl]amino]acetic acid
CID 155766838
Methyl 6-[3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl]pyridine-3-carboxylate
CID 45197270
Methyl 6-[[bis[(5-methoxycarbonyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylate;methylsulfinylmethane;ruthenium(2+);chloride;hexafluorophosphate;hydrate
CID 139180242

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+)?
The IUPAC name of 2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+) (CID 167335531) is 2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+).
What is the SMILES notation for 2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+)?
The canonical SMILES for 2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+) is COC(=O)c1ccc(C(=O)[N-]CCN(CC[N-]C(=O)c2ccc(C)cn2)CC[N-]C(=O)c2ccc(C(=O)OC)cn2)nc1.[Fe+4].
What is the InChIKey of 2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+)?
The InChIKey is ASMVMHVEHODATJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H33N7O7.Fe/c1-19-4-7-22(33-16-19)25(37)30-10-13-36(14-11-31-26(38)23-8-5-20(17-34-23)28(40)42-2)15-12-32-27(39)24-9-6-21(18-35-24)29(41)43-3;/h4-9,16-18H,10-15H2,1-3H3,(H3,30,31,32,37,38,39);/q;+4/p-3.
What are the key properties of 2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+)?
2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+) has a molecular weight of 644.45 g/mol, XLogP of 2.99, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(5-methoxycarbonylpyridine-2-carbonyl)azanidylethyl]amino]ethyl-(5-methylpyridine-2-carbonyl)azanide;iron(4+) is sourced from PubChem (CID 167335531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).