5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide

C41H36N8O4 — CID 102170784

IUPAC5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCc1ccncc1)c1cc(Cc2cc(C(=O)NCc3ccncc3)cc(C(=O)NCc3ccncc3)c2)cc(C(=O)NCc2ccncc2)c1
InChIInChI=1S/C41H36N8O4/c50-38(46-24-28-1-9-42-10-2-28)34-18-32(19-35(22-34)39(51)47-25-29-3-11-43-12-4-29)17-33-20-36(40(52)48-26-30-5-13-44-14-6-30)23-37(21-33)41(53)49-27-31-7-15-45-16-8-31/h1-16,18-23H,17,24-27H2,(H,46,50)(H,47,51)(H,48,52)(H,49,53)
InChIKeyGOGMNFBPLHNOMS-UHFFFAOYSA-N
MW704.79 g/mol
LogP4.58
Rot. Bonds14

About 5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide

5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide (PubChem CID 102170784) has the molecular formula C41H36N8O4 and a molecular weight of 704.79 g/mol. Its IUPAC name is 5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
PubChem CID102170784
Molecular FormulaC41H36N8O4
Molecular Weight704.79 g/mol
Exact Mass704.29
IUPAC Name5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCc1ccncc1)c1cc(Cc2cc(C(=O)NCc3ccncc3)cc(C(=O)NCc3ccncc3)c2)cc(C(=O)NCc2ccncc2)c1
InChIInChI=1S/C41H36N8O4/c50-38(46-24-28-1-9-42-10-2-28)34-18-32(19-35(22-34)39(51)47-25-29-3-11-43-12-4-29)17-33-20-36(40(52)48-26-30-5-13-44-14-6-30)23-37(21-33)41(53)49-27-31-7-15-45-16-8-31/h1-16,18-23H,17,24-27H2,(H,46,50)(H,47,51)(H,48,52)(H,49,53)
InChIKeyGOGMNFBPLHNOMS-UHFFFAOYSA-N
XLogP4.58
TPSA167.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.79
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-phenethyl-3-((4-(1-(pyridin-4-ylmethyl)piperidine-4-carbonyl)piperazin-1-yl)methyl)benzamide
CID 10119047
3-(3-fluoropyridin-2-yl)-N-[(1R)-1-(5-fluoropyridin-2-yl)ethyl]-5-(5-methylpyridin-2-yl)benzamide
CID 25256749
3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
CID 71458712
Tolpadol
CID 71220
N-[(3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 71463349
N-((2R,3R)-2-Pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl)-benzamide
CID 10087431
6,13-Bis[(1-methylpyridin-1-ium-4-yl)methyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone diiodide
CID 15401784
N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 49783448
N-(3-methoxypropyl)-3-((4-(1-(pyridin-4-ylmethyl)piperidine-4-carbonyl)piperazin-1-yl)methyl)benzamide
CID 49865335
6,13-Bis[3-[3-[bis(pyridin-2-ylmethyl)amino]propyl-methylamino]propyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 71458562
(E)-N-[4-[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 155534963
N,N'-Di-pyridin-4-yl-isophthalamide
CID 669131

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide (CID 102170784) is 5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide is O=C(NCc1ccncc1)c1cc(Cc2cc(C(=O)NCc3ccncc3)cc(C(=O)NCc3ccncc3)c2)cc(C(=O)NCc2ccncc2)c1.
What is the InChIKey of 5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide?
The InChIKey is GOGMNFBPLHNOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N8O4/c50-38(46-24-28-1-9-42-10-2-28)34-18-32(19-35(22-34)39(51)47-25-29-3-11-43-12-4-29)17-33-20-36(40(52)48-26-30-5-13-44-14-6-30)23-37(21-33)41(53)49-27-31-7-15-45-16-8-31/h1-16,18-23H,17,24-27H2,(H,46,50)(H,47,51)(H,48,52)(H,49,53).
What are the key properties of 5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide?
5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide has a molecular weight of 704.79 g/mol, XLogP of 4.58, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(pyridin-4-ylmethylcarbamoyl)phenyl]methyl]-1-N,3-N-bis(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 102170784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).