6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

C36H37N5O4 — CID 10008790

IUPAC6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
SMILESNc1cc2c3c(cccc3c1)C(=O)N(CCCNCCCCNCCCN1C(=O)c3ccc4c5c(ccc(c35)C1=O)CC4)C2=O
InChIInChI=1S/C36H37N5O4/c37-25-20-24-6-3-7-26-31(24)29(21-25)36(45)41(33(26)42)19-5-17-39-15-2-1-14-38-16-4-18-40-34(43)27-12-10-22-8-9-23-11-13-28(35(40)44)32(27)30(22)23/h3,6-7,10-13,20-21,38-39H,1-2,4-5,8-9,14-19,37H2
InChIKeyBJVPMTLKXFDUMF-UHFFFAOYSA-N
MW603.72 g/mol
LogP4.31
Rot. Bonds13

About 6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione

6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (PubChem CID 10008790) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is 6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.

Molecular Properties

Compound Name6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
PubChem CID10008790
Molecular FormulaC36H37N5O4
Molecular Weight603.72 g/mol
Exact Mass603.28
IUPAC Name6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
SMILESNc1cc2c3c(cccc3c1)C(=O)N(CCCNCCCCNCCCN1C(=O)c3ccc4c5c(ccc(c35)C1=O)CC4)C2=O
InChIInChI=1S/C36H37N5O4/c37-25-20-24-6-3-7-26-31(24)29(21-25)36(45)41(33(26)42)19-5-17-39-15-2-1-14-38-16-4-18-40-34(43)27-12-10-22-8-9-23-11-13-28(35(40)44)32(27)30(22)23/h3,6-7,10-13,20-21,38-39H,1-2,4-5,8-9,14-19,37H2
InChIKeyBJVPMTLKXFDUMF-UHFFFAOYSA-N
XLogP4.31
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The IUPAC name of 6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione (CID 10008790) is 6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione.
What is the SMILES notation for 6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The canonical SMILES for 6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is Nc1cc2c3c(cccc3c1)C(=O)N(CCCNCCCCNCCCN1C(=O)c3ccc4c5c(ccc(c35)C1=O)CC4)C2=O.
What is the InChIKey of 6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
The InChIKey is BJVPMTLKXFDUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O4/c37-25-20-24-6-3-7-26-31(24)29(21-25)36(45)41(33(26)42)19-5-17-39-15-2-1-14-38-16-4-18-40-34(43)27-12-10-22-8-9-23-11-13-28(35(40)44)32(27)30(22)23/h3,6-7,10-13,20-21,38-39H,1-2,4-5,8-9,14-19,37H2.
What are the key properties of 6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione?
6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione has a molecular weight of 603.72 g/mol, XLogP of 4.31, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione is sourced from PubChem (CID 10008790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).