2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione

C69H70N6O4S2 — CID 101487973

IUPAC2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(N4CCN(Cc5ccc(C6=CC7=C8CCCC8=C8C=C(c9ccc(CN%10CCN(c%11ccc%12c%13c(cccc%11%13)C(=O)N(CCCC)C%12=O)CC%10)cc9)SC8(C)C7(C)S6)cc5)CC4)ccc(c23)C1=O
InChIInChI=1S/C69H70N6O4S2/c1-5-7-30-74-64(76)52-16-10-14-50-58(28-26-54(62(50)52)66(74)78)72-36-32-70(33-37-72)42-44-18-22-46(23-19-44)60-40-56-48-12-9-13-49(48)57-41-61(81-69(57,4)68(56,3)80-60)47-24-20-45(21-25-47)43-71-34-38-73(39-35-71)59-29-27-55-63-51(59)15-11-17-53(63)65(77)75(67(55)79)31-8-6-2/h10-11,14-29,40-41H,5-9,12-13,30-39,42-43H2,1-4H3
InChIKeyIPMWURRCNAELOZ-UHFFFAOYSA-N
MW1111.49 g/mol
LogP13.61
Rot. Bonds14

About 2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione

2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 101487973) has the molecular formula C69H70N6O4S2 and a molecular weight of 1111.49 g/mol. Its IUPAC name is 2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID101487973
Molecular FormulaC69H70N6O4S2
Molecular Weight1111.49 g/mol
Exact Mass1110.49
IUPAC Name2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(N4CCN(Cc5ccc(C6=CC7=C8CCCC8=C8C=C(c9ccc(CN%10CCN(c%11ccc%12c%13c(cccc%11%13)C(=O)N(CCCC)C%12=O)CC%10)cc9)SC8(C)C7(C)S6)cc5)CC4)ccc(c23)C1=O
InChIInChI=1S/C69H70N6O4S2/c1-5-7-30-74-64(76)52-16-10-14-50-58(28-26-54(62(50)52)66(74)78)72-36-32-70(33-37-72)42-44-18-22-46(23-19-44)60-40-56-48-12-9-13-49(48)57-41-61(81-69(57,4)68(56,3)80-60)47-24-20-45(21-25-47)43-71-34-38-73(39-35-71)59-29-27-55-63-51(59)15-11-17-53(63)65(77)75(67(55)79)31-8-6-2/h10-11,14-29,40-41H,5-9,12-13,30-39,42-43H2,1-4H3
InChIKeyIPMWURRCNAELOZ-UHFFFAOYSA-N
XLogP13.61
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.49
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione (CID 101487973) is 2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2cccc3c(N4CCN(Cc5ccc(C6=CC7=C8CCCC8=C8C=C(c9ccc(CN%10CCN(c%11ccc%12c%13c(cccc%11%13)C(=O)N(CCCC)C%12=O)CC%10)cc9)SC8(C)C7(C)S6)cc5)CC4)ccc(c23)C1=O.
What is the InChIKey of 2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is IPMWURRCNAELOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H70N6O4S2/c1-5-7-30-74-64(76)52-16-10-14-50-58(28-26-54(62(50)52)66(74)78)72-36-32-70(33-37-72)42-44-18-22-46(23-19-44)60-40-56-48-12-9-13-49(48)57-41-61(81-69(57,4)68(56,3)80-60)47-24-20-45(21-25-47)43-71-34-38-73(39-35-71)59-29-27-55-63-51(59)15-11-17-53(63)65(77)75(67(55)79)31-8-6-2/h10-11,14-29,40-41H,5-9,12-13,30-39,42-43H2,1-4H3.
What are the key properties of 2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 1111.49 g/mol, XLogP of 13.61, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[4-[[4-[14-[4-[[4-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)piperazin-1-yl]methyl]phenyl]-1,2-dimethyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]phenyl]methyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 101487973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).