ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate

C36H34N4O6 — CID 10326513

IUPACethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate
SMILESCCOC(=O)Nc1cc2c3c(cccc3c1)C(=O)N(CCCN(C)CCCN1C(=O)c3ccc4c5c(ccc(c35)C1=O)CC4)C2=O
InChIInChI=1S/C36H34N4O6/c1-3-46-36(45)37-24-19-23-7-4-8-25-30(23)28(20-24)35(44)40(32(25)41)18-6-16-38(2)15-5-17-39-33(42)26-13-11-21-9-10-22-12-14-27(34(39)43)31(26)29(21)22/h4,7-8,11-14,19-20H,3,5-6,9-10,15-18H2,1-2H3,(H,37,45)
InChIKeyKVSQISWDQULBJY-UHFFFAOYSA-N
MW618.69 g/mol
LogP5.26
Rot. Bonds10

About ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate

ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate (PubChem CID 10326513) has the molecular formula C36H34N4O6 and a molecular weight of 618.69 g/mol. Its IUPAC name is ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate
PubChem CID10326513
Molecular FormulaC36H34N4O6
Molecular Weight618.69 g/mol
Exact Mass618.25
IUPAC Nameethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate
SMILESCCOC(=O)Nc1cc2c3c(cccc3c1)C(=O)N(CCCN(C)CCCN1C(=O)c3ccc4c5c(ccc(c35)C1=O)CC4)C2=O
InChIInChI=1S/C36H34N4O6/c1-3-46-36(45)37-24-19-23-7-4-8-25-30(23)28(20-24)35(44)40(32(25)41)18-6-16-38(2)15-5-17-39-33(42)26-13-11-21-9-10-22-12-14-27(34(39)43)31(26)29(21)22/h4,7-8,11-14,19-20H,3,5-6,9-10,15-18H2,1-2H3,(H,37,45)
InChIKeyKVSQISWDQULBJY-UHFFFAOYSA-N
XLogP5.26
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate?
The IUPAC name of ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate (CID 10326513) is ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate.
What is the SMILES notation for ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate?
The canonical SMILES for ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate is CCOC(=O)Nc1cc2c3c(cccc3c1)C(=O)N(CCCN(C)CCCN1C(=O)c3ccc4c5c(ccc(c35)C1=O)CC4)C2=O.
What is the InChIKey of ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate?
The InChIKey is KVSQISWDQULBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O6/c1-3-46-36(45)37-24-19-23-7-4-8-25-30(23)28(20-24)35(44)40(32(25)41)18-6-16-38(2)15-5-17-39-33(42)26-13-11-21-9-10-22-12-14-27(34(39)43)31(26)29(21)22/h4,7-8,11-14,19-20H,3,5-6,9-10,15-18H2,1-2H3,(H,37,45).
What are the key properties of ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate?
ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate has a molecular weight of 618.69 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[3-[3-(5,7-dioxo-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaen-6-yl)propyl-methylamino]propyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]carbamate is sourced from PubChem (CID 10326513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).