iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine

C23H30FeN6+2 — CID 51039853

IUPACiron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine
SMILES[Fe+2].c1cc2nc(c1)CNCCN(CCNCc1ccnc3ccccc13)CCNC2
InChIInChI=1S/C23H30N6.Fe/c1-2-7-23-22(6-1)19(8-9-27-23)16-24-10-13-29-14-11-25-17-20-4-3-5-21(28-20)18-26-12-15-29;/h1-9,24-26H,10-18H2;/q;+2
InChIKeyLTOVTCIPMXLXHT-UHFFFAOYSA-N
MW446.38 g/mol
LogP1.91
Rot. Bonds5

About iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine

iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine (PubChem CID 51039853) has the molecular formula C23H30FeN6+2 and a molecular weight of 446.38 g/mol. Its IUPAC name is iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine.

Molecular Properties

Compound Nameiron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine
PubChem CID51039853
Molecular FormulaC23H30FeN6+2
Molecular Weight446.38 g/mol
Exact Mass446.19
IUPAC Nameiron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine
SMILES[Fe+2].c1cc2nc(c1)CNCCN(CCNCc1ccnc3ccccc13)CCNC2
InChIInChI=1S/C23H30N6.Fe/c1-2-7-23-22(6-1)19(8-9-27-23)16-24-10-13-29-14-11-25-17-20-4-3-5-21(28-20)18-26-12-15-29;/h1-9,24-26H,10-18H2;/q;+2
InChIKeyLTOVTCIPMXLXHT-UHFFFAOYSA-N
XLogP1.91
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine?
The IUPAC name of iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine (CID 51039853) is iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine.
What is the SMILES notation for iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine?
The canonical SMILES for iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine is [Fe+2].c1cc2nc(c1)CNCCN(CCNCc1ccnc3ccccc13)CCNC2.
What is the InChIKey of iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine?
The InChIKey is LTOVTCIPMXLXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6.Fe/c1-2-7-23-22(6-1)19(8-9-27-23)16-24-10-13-29-14-11-25-17-20-4-3-5-21(28-20)18-26-12-15-29;/h1-9,24-26H,10-18H2;/q;+2.
What are the key properties of iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine?
iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine has a molecular weight of 446.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);N-(quinolin-4-ylmethyl)-2-(3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl)ethanamine is sourced from PubChem (CID 51039853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).