N-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide

C37H38N6O4 — CID 143501045

IUPACN-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide
SMILES[H]/N=C/N(C=C)c1ccc2c3c(cccc13)C(=O)N(CCN(C)CCCN(C)C(C)CN1C(=O)c3cccc4cccc(c34)C1=O)C2=O
InChIInChI=1S/C37H38N6O4/c1-5-41(23-38)31-17-16-30-33-26(31)12-8-15-29(33)34(44)42(35(30)45)21-20-39(3)18-9-19-40(4)24(2)22-43-36(46)27-13-6-10-25-11-7-14-28(32(25)27)37(43)47/h5-8,10-17,23-24,38H,1,9,18-22H2,2-4H3/b38-23+
InChIKeyXLJVJYXNBACSSF-FNTLCPBMSA-N
MW630.75 g/mol
LogP5.08
Rot. Bonds13

About N-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide

N-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide (PubChem CID 143501045) has the molecular formula C37H38N6O4 and a molecular weight of 630.75 g/mol. Its IUPAC name is N-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide.

Molecular Properties

Compound NameN-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide
PubChem CID143501045
Molecular FormulaC37H38N6O4
Molecular Weight630.75 g/mol
Exact Mass630.30
IUPAC NameN-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide
SMILES[H]/N=C/N(C=C)c1ccc2c3c(cccc13)C(=O)N(CCN(C)CCCN(C)C(C)CN1C(=O)c3cccc4cccc(c34)C1=O)C2=O
InChIInChI=1S/C37H38N6O4/c1-5-41(23-38)31-17-16-30-33-26(31)12-8-15-29(33)34(44)42(35(30)45)21-20-39(3)18-9-19-40(4)24(2)22-43-36(46)27-13-6-10-25-11-7-14-28(32(25)27)37(43)47/h5-8,10-17,23-24,38H,1,9,18-22H2,2-4H3/b38-23+
InChIKeyXLJVJYXNBACSSF-FNTLCPBMSA-N
XLogP5.08
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide?
The IUPAC name of N-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide (CID 143501045) is N-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide.
What is the SMILES notation for N-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide?
The canonical SMILES for N-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide is [H]/N=C/N(C=C)c1ccc2c3c(cccc13)C(=O)N(CCN(C)CCCN(C)C(C)CN1C(=O)c3cccc4cccc(c34)C1=O)C2=O.
What is the InChIKey of N-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide?
The InChIKey is XLJVJYXNBACSSF-FNTLCPBMSA-N. The full InChI is InChI=1S/C37H38N6O4/c1-5-41(23-38)31-17-16-30-33-26(31)12-8-15-29(33)34(44)42(35(30)45)21-20-39(3)18-9-19-40(4)24(2)22-43-36(46)27-13-6-10-25-11-7-14-28(32(25)27)37(43)47/h5-8,10-17,23-24,38H,1,9,18-22H2,2-4H3/b38-23+.
What are the key properties of N-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide?
N-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide has a molecular weight of 630.75 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[1-(1,3-dioxobenzo[de]isoquinolin-2-yl)propan-2-yl-methylamino]propyl-methylamino]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]-N-ethenylmethanimidamide is sourced from PubChem (CID 143501045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).