2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide

C44H50N4O12 — CID 101239328

IUPAC2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide
SMILESO=C(Cc1ccc2ccc3ccc(CC(=O)Nc4ccc5c(c4)OCCOCCOCCOCCO5)nc3c2n1)Nc1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C44H50N4O12/c49-41(45-33-7-9-37-39(27-33)59-25-21-55-17-13-51-11-15-53-19-23-57-37)29-35-5-3-31-1-2-32-4-6-36(48-44(32)43(31)47-35)30-42(50)46-34-8-10-38-40(28-34)60-26-22-56-18-14-52-12-16-54-20-24-58-38/h1-10,27-28H,11-26,29-30H2,(H,45,49)(H,46,50)
InChIKeyWDXDFCSJBGRFAC-UHFFFAOYSA-N
MW826.90 g/mol
LogP4.79
Rot. Bonds6

About 2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide

2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide (PubChem CID 101239328) has the molecular formula C44H50N4O12 and a molecular weight of 826.90 g/mol. Its IUPAC name is 2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide.

Molecular Properties

Compound Name2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide
PubChem CID101239328
Molecular FormulaC44H50N4O12
Molecular Weight826.90 g/mol
Exact Mass826.34
IUPAC Name2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide
SMILESO=C(Cc1ccc2ccc3ccc(CC(=O)Nc4ccc5c(c4)OCCOCCOCCOCCO5)nc3c2n1)Nc1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C44H50N4O12/c49-41(45-33-7-9-37-39(27-33)59-25-21-55-17-13-51-11-15-53-19-23-57-37)29-35-5-3-31-1-2-32-4-6-36(48-44(32)43(31)47-35)30-42(50)46-34-8-10-38-40(28-34)60-26-22-56-18-14-52-12-16-54-20-24-58-38/h1-10,27-28H,11-26,29-30H2,(H,45,49)(H,46,50)
InChIKeyWDXDFCSJBGRFAC-UHFFFAOYSA-N
XLogP4.79
TPSA176.28 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.90
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide with MolForge

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Related Compounds

N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]acetamide
CID 110386812
2-(4-aminophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24689811
2-(6-bromoimidazo[1,2-a]pyridin-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 53153760
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide
CID 45492808
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-phenylphenyl)acetamide
CID 832236
2-[bis[2-[carboxymethyl-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]amino]ethyl]amino]acetic acid
CID 11847760
N-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)acetamide
CID 3943211
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 33141890

Frequently Asked Questions

What is the IUPAC name of 2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide?
The IUPAC name of 2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide (CID 101239328) is 2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide.
What is the SMILES notation for 2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide?
The canonical SMILES for 2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide is O=C(Cc1ccc2ccc3ccc(CC(=O)Nc4ccc5c(c4)OCCOCCOCCOCCO5)nc3c2n1)Nc1ccc2c(c1)OCCOCCOCCOCCO2.
What is the InChIKey of 2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide?
The InChIKey is WDXDFCSJBGRFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O12/c49-41(45-33-7-9-37-39(27-33)59-25-21-55-17-13-51-11-15-53-19-23-57-37)29-35-5-3-31-1-2-32-4-6-36(48-44(32)43(31)47-35)30-42(50)46-34-8-10-38-40(28-34)60-26-22-56-18-14-52-12-16-54-20-24-58-38/h1-10,27-28H,11-26,29-30H2,(H,45,49)(H,46,50).
What are the key properties of 2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide?
2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide has a molecular weight of 826.90 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[2-oxo-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylamino)ethyl]-1,10-phenanthrolin-2-yl]-N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)acetamide is sourced from PubChem (CID 101239328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).