methyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate

C40H44N6O4 — CID 162666910

IUPACmethyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate
SMILESCOC(=O)c1ccc2nc3ccc(C)cc3c(NCCCNCCNCCCNc3c4cc(C)ccc4nc4ccc(C(=O)OC)cc34)c2c1
InChIInChI=1S/C40H44N6O4/c1-25-7-11-33-29(21-25)37(31-23-27(39(47)49-3)9-13-35(31)45-33)43-17-5-15-41-19-20-42-16-6-18-44-38-30-22-26(2)8-12-34(30)46-36-14-10-28(24-32(36)38)40(48)50-4/h7-14,21-24,41-42H,5-6,15-20H2,1-4H3,(H,43,45)(H,44,46)
InChIKeySLXSAONHKUEPOT-UHFFFAOYSA-N
MW672.83 g/mol
LogP6.76
Rot. Bonds15

About methyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate

methyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate (PubChem CID 162666910) has the molecular formula C40H44N6O4 and a molecular weight of 672.83 g/mol. Its IUPAC name is methyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate
PubChem CID162666910
Molecular FormulaC40H44N6O4
Molecular Weight672.83 g/mol
Exact Mass672.34
IUPAC Namemethyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate
SMILESCOC(=O)c1ccc2nc3ccc(C)cc3c(NCCCNCCNCCCNc3c4cc(C)ccc4nc4ccc(C(=O)OC)cc34)c2c1
InChIInChI=1S/C40H44N6O4/c1-25-7-11-33-29(21-25)37(31-23-27(39(47)49-3)9-13-35(31)45-33)43-17-5-15-41-19-20-42-16-6-18-44-38-30-22-26(2)8-12-34(30)46-36-14-10-28(24-32(36)38)40(48)50-4/h7-14,21-24,41-42H,5-6,15-20H2,1-4H3,(H,43,45)(H,44,46)
InChIKeySLXSAONHKUEPOT-UHFFFAOYSA-N
XLogP6.76
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate with MolForge

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Related Compounds

CID 145960719
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CID 2789795
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CID 1190554
CID 1190554
CID 11825587
CID 11825587
CID 57402501
CID 57402501
CID 47479
CID 47479
CID 146587
CID 146587
CID 1078338
CID 1078338
CID 1187581
CID 1187581
CID 1190175
CID 1190175
CID 1569306
CID 1569306
CID 2220860
CID 2220860

Frequently Asked Questions

What is the IUPAC name of methyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate?
The IUPAC name of methyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate (CID 162666910) is methyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate.
What is the SMILES notation for methyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate?
The canonical SMILES for methyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate is COC(=O)c1ccc2nc3ccc(C)cc3c(NCCCNCCNCCCNc3c4cc(C)ccc4nc4ccc(C(=O)OC)cc34)c2c1.
What is the InChIKey of methyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate?
The InChIKey is SLXSAONHKUEPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N6O4/c1-25-7-11-33-29(21-25)37(31-23-27(39(47)49-3)9-13-35(31)45-33)43-17-5-15-41-19-20-42-16-6-18-44-38-30-22-26(2)8-12-34(30)46-36-14-10-28(24-32(36)38)40(48)50-4/h7-14,21-24,41-42H,5-6,15-20H2,1-4H3,(H,43,45)(H,44,46).
What are the key properties of methyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate?
methyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate has a molecular weight of 672.83 g/mol, XLogP of 6.76, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-[2-[3-[(2-methoxycarbonyl-7-methylacridin-9-yl)amino]propylamino]ethylamino]propylamino]-7-methylacridine-2-carboxylate is sourced from PubChem (CID 162666910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).