19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione

C49H43N3O4 — CID 73356873

IUPAC19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
SMILESCC(=O)c1ccc(N2CCN(CCCCN3C(=O)C4C(C3=O)C3(c5ccccc5)C(=O)C4(c4ccccc4)c4c3c3ccccc3c3ccccc43)CC2)cc1
InChIInChI=1S/C49H43N3O4/c1-32(53)33-22-24-36(25-23-33)51-30-28-50(29-31-51)26-12-13-27-52-45(54)43-44(46(52)55)49(35-16-6-3-7-17-35)42-40-21-11-9-19-38(40)37-18-8-10-20-39(37)41(42)48(43,47(49)56)34-14-4-2-5-15-34/h2-11,14-25,43-44H,12-13,26-31H2,1H3
InChIKeyNADOEALZDPMNAQ-UHFFFAOYSA-N
MW737.90 g/mol
LogP7.57
Rot. Bonds9

About 19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione

19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione (PubChem CID 73356873) has the molecular formula C49H43N3O4 and a molecular weight of 737.90 g/mol. Its IUPAC name is 19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione.

Molecular Properties

Compound Name19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
PubChem CID73356873
Molecular FormulaC49H43N3O4
Molecular Weight737.90 g/mol
Exact Mass737.33
IUPAC Name19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione
SMILESCC(=O)c1ccc(N2CCN(CCCCN3C(=O)C4C(C3=O)C3(c5ccccc5)C(=O)C4(c4ccccc4)c4c3c3ccccc3c3ccccc43)CC2)cc1
InChIInChI=1S/C49H43N3O4/c1-32(53)33-22-24-36(25-23-33)51-30-28-50(29-31-51)26-12-13-27-52-45(54)43-44(46(52)55)49(35-16-6-3-7-17-35)42-40-21-11-9-19-38(40)37-18-8-10-20-39(37)41(42)48(43,47(49)56)34-14-4-2-5-15-34/h2-11,14-25,43-44H,12-13,26-31H2,1H3
InChIKeyNADOEALZDPMNAQ-UHFFFAOYSA-N
XLogP7.57
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.90
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
The IUPAC name of 19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione (CID 73356873) is 19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione.
What is the SMILES notation for 19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
The canonical SMILES for 19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione is CC(=O)c1ccc(N2CCN(CCCCN3C(=O)C4C(C3=O)C3(c5ccccc5)C(=O)C4(c4ccccc4)c4c3c3ccccc3c3ccccc43)CC2)cc1.
What is the InChIKey of 19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
The InChIKey is NADOEALZDPMNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43N3O4/c1-32(53)33-22-24-36(25-23-33)51-30-28-50(29-31-51)26-12-13-27-52-45(54)43-44(46(52)55)49(35-16-6-3-7-17-35)42-40-21-11-9-19-38(40)37-18-8-10-20-39(37)41(42)48(43,47(49)56)34-14-4-2-5-15-34/h2-11,14-25,43-44H,12-13,26-31H2,1H3.
What are the key properties of 19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione?
19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione has a molecular weight of 737.90 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[4-[4-(4-acetylphenyl)piperazin-1-yl]butyl]-1,16-diphenyl-19-azahexacyclo[14.5.1.02,15.03,8.09,14.017,21]docosa-2(15),3,5,7,9,11,13-heptaene-18,20,22-trione is sourced from PubChem (CID 73356873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).