tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate

C46H56N8O6 — CID 58690520

IUPACtert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate
SMILESCN(CCCN(C)CCN1C(=O)c2cccc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCNCC4)ccc(c23)C1=O
InChIInChI=1S/C46H56N8O6/c1-46(2,3)60-45(59)52-27-25-51(26-28-52)38-16-14-36-40-32(38)10-7-12-34(40)42(56)54(44(36)58)30-24-49(5)20-8-19-48(4)23-29-53-41(55)33-11-6-9-31-37(50-21-17-47-18-22-50)15-13-35(39(31)33)43(53)57/h6-7,9-16,47H,8,17-30H2,1-5H3
InChIKeySQMVHBWGRPXZIK-UHFFFAOYSA-N
MW817.00 g/mol
LogP4.61
Rot. Bonds12

About tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate (PubChem CID 58690520) has the molecular formula C46H56N8O6 and a molecular weight of 817.00 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate
PubChem CID58690520
Molecular FormulaC46H56N8O6
Molecular Weight817.00 g/mol
Exact Mass816.43
IUPAC Nametert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate
SMILESCN(CCCN(C)CCN1C(=O)c2cccc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCNCC4)ccc(c23)C1=O
InChIInChI=1S/C46H56N8O6/c1-46(2,3)60-45(59)52-27-25-51(26-28-52)38-16-14-36-40-32(38)10-7-12-34(40)42(56)54(44(36)58)30-24-49(5)20-8-19-48(4)23-29-53-41(55)33-11-6-9-31-37(50-21-17-47-18-22-50)15-13-35(39(31)33)43(53)57/h6-7,9-16,47H,8,17-30H2,1-5H3
InChIKeySQMVHBWGRPXZIK-UHFFFAOYSA-N
XLogP4.61
TPSA129.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.00
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

16-[2-(diethylamino)ethyl]-5-piperazin-1-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 56835067
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
tert-butyl 11,12-dioxo-1,4,7,10-tetrazabicyclo[8.2.2]tetradecane-4-carboxylate
CID 16748158
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143501202
2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
CID 71554829
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl pentanoate
CID 3392794
6-[4-(10-bromodecyl)piperazin-1-yl]-2-butylbenzo[de]isoquinoline-1,3-dione
CID 102440122
tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate
CID 174971349
6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 171716666
2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1367305
2-(6-morpholin-4-yl-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl acetate
CID 541279
tert-butyl 4-(4-piperazin-1-ylnaphthalen-1-yl)oxypiperidine-1-carboxylate
CID 130377878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate (CID 58690520) is tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate is CN(CCCN(C)CCN1C(=O)c2cccc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ccc(c23)C1=O)CCN1C(=O)c2cccc3c(N4CCNCC4)ccc(c23)C1=O.
What is the InChIKey of tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate?
The InChIKey is SQMVHBWGRPXZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N8O6/c1-46(2,3)60-45(59)52-27-25-51(26-28-52)38-16-14-36-40-32(38)10-7-12-34(40)42(56)54(44(36)58)30-24-49(5)20-8-19-48(4)23-29-53-41(55)33-11-6-9-31-37(50-21-17-47-18-22-50)15-13-35(39(31)33)43(53)57/h6-7,9-16,47H,8,17-30H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate has a molecular weight of 817.00 g/mol, XLogP of 4.61, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[3-[2-(1,3-dioxo-6-piperazin-1-ylbenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58690520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).