6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione

C32H26N4O4 — CID 67770205

IUPAC6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione
SMILESNc1cc2c3c(cccc3c1)C(=O)N(CCCNCCCN1C(=O)c3ccc4c5c(ccc(c35)C1=O)C=C4)C2=O
InChIInChI=1S/C32H26N4O4/c33-21-16-20-4-1-5-22-27(20)25(17-21)32(40)36(29(22)37)15-3-13-34-12-2-14-35-30(38)23-10-8-18-6-7-19-9-11-24(31(35)39)28(23)26(18)19/h1,4-11,16-17,34H,2-3,12-15,33H2
InChIKeyVCZDFHPDMCMYTQ-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.32
Rot. Bonds8

About 6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione

6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione (PubChem CID 67770205) has the molecular formula C32H26N4O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is 6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione.

Molecular Properties

Compound Name6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione
PubChem CID67770205
Molecular FormulaC32H26N4O4
Molecular Weight530.58 g/mol
Exact Mass530.20
IUPAC Name6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione
SMILESNc1cc2c3c(cccc3c1)C(=O)N(CCCNCCCN1C(=O)c3ccc4c5c(ccc(c35)C1=O)C=C4)C2=O
InChIInChI=1S/C32H26N4O4/c33-21-16-20-4-1-5-22-27(20)25(17-21)32(40)36(29(22)37)15-3-13-34-12-2-14-35-30(38)23-10-8-18-6-7-19-9-11-24(31(35)39)28(23)26(18)19/h1,4-11,16-17,34H,2-3,12-15,33H2
InChIKeyVCZDFHPDMCMYTQ-UHFFFAOYSA-N
XLogP4.32
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione?
The IUPAC name of 6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione (CID 67770205) is 6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione.
What is the SMILES notation for 6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione?
The canonical SMILES for 6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione is Nc1cc2c3c(cccc3c1)C(=O)N(CCCNCCCN1C(=O)c3ccc4c5c(ccc(c35)C1=O)C=C4)C2=O.
What is the InChIKey of 6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione?
The InChIKey is VCZDFHPDMCMYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O4/c33-21-16-20-4-1-5-22-27(20)25(17-21)32(40)36(29(22)37)15-3-13-34-12-2-14-35-30(38)23-10-8-18-6-7-19-9-11-24(31(35)39)28(23)26(18)19/h1,4-11,16-17,34H,2-3,12-15,33H2.
What are the key properties of 6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione?
6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione has a molecular weight of 530.58 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione is sourced from PubChem (CID 67770205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).