6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C39H36N4O6 — CID 100939132

IUPAC6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(N1C(=O)c2cccc4c(N5CCCCC5)ccc(c24)C1=O)C3=O
InChIInChI=1S/C39H36N4O6/c1-2-3-4-5-6-10-22-41-34(44)26-14-16-28-33-29(17-15-27(32(26)33)35(41)45)39(49)43(38(28)48)42-36(46)24-13-11-12-23-30(40-20-8-7-9-21-40)19-18-25(31(23)24)37(42)47/h11-19H,2-10,20-22H2,1H3
InChIKeyUQHCYWPIGBXMTM-UHFFFAOYSA-N
MW656.74 g/mol
LogP6.75
Rot. Bonds9

About 6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 100939132) has the molecular formula C39H36N4O6 and a molecular weight of 656.74 g/mol. Its IUPAC name is 6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID100939132
Molecular FormulaC39H36N4O6
Molecular Weight656.74 g/mol
Exact Mass656.26
IUPAC Name6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESCCCCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(N1C(=O)c2cccc4c(N5CCCCC5)ccc(c24)C1=O)C3=O
InChIInChI=1S/C39H36N4O6/c1-2-3-4-5-6-10-22-41-34(44)26-14-16-28-33-29(17-15-27(32(26)33)35(41)45)39(49)43(38(28)48)42-36(46)24-13-11-12-23-30(40-20-8-7-9-21-40)19-18-25(31(23)24)37(42)47/h11-19H,2-10,20-22H2,1H3
InChIKeyUQHCYWPIGBXMTM-UHFFFAOYSA-N
XLogP6.75
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-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 100939132) is 6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is CCCCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(N1C(=O)c2cccc4c(N5CCCCC5)ccc(c24)C1=O)C3=O.
What is the InChIKey of 6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is UQHCYWPIGBXMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4O6/c1-2-3-4-5-6-10-22-41-34(44)26-14-16-28-33-29(17-15-27(32(26)33)35(41)45)39(49)43(38(28)48)42-36(46)24-13-11-12-23-30(40-20-8-7-9-21-40)19-18-25(31(23)24)37(42)47/h11-19H,2-10,20-22H2,1H3.
What are the key properties of 6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 656.74 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)-13-octyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 100939132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).