4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide

C43H49N9O5 — CID 45487466

IUPAC4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide
SMILESCN1CCN(CCC(=O)Nc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C(=O)Nc6ccc(NC(=O)CCN7CCN(C)CC7)cc6)c5[nH]c34)cc2)CC1
InChIInChI=1S/C43H49N9O5/c1-49-21-25-51(26-22-49)19-17-37(53)44-29-9-13-31(14-10-29)46-42(56)35-7-3-5-33-39(35)48-40-34(41(33)55)6-4-8-36(40)43(57)47-32-15-11-30(12-16-32)45-38(54)18-20-52-27-23-50(2)24-28-52/h3-16H,17-28H2,1-2H3,(H,44,53)(H,45,54)(H,46,56)(H,47,57)(H,48,55)
InChIKeyHVJXATOMEARPOZ-UHFFFAOYSA-N
MW771.92 g/mol
LogP4.34
Rot. Bonds12

About 4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide

4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide (PubChem CID 45487466) has the molecular formula C43H49N9O5 and a molecular weight of 771.92 g/mol. Its IUPAC name is 4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide
PubChem CID45487466
Molecular FormulaC43H49N9O5
Molecular Weight771.92 g/mol
Exact Mass771.39
IUPAC Name4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide
SMILESCN1CCN(CCC(=O)Nc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C(=O)Nc6ccc(NC(=O)CCN7CCN(C)CC7)cc6)c5[nH]c34)cc2)CC1
InChIInChI=1S/C43H49N9O5/c1-49-21-25-51(26-22-49)19-17-37(53)44-29-9-13-31(14-10-29)46-42(56)35-7-3-5-33-39(35)48-40-34(41(33)55)6-4-8-36(40)43(57)47-32-15-11-30(12-16-32)45-38(54)18-20-52-27-23-50(2)24-28-52/h3-16H,17-28H2,1-2H3,(H,44,53)(H,45,54)(H,46,56)(H,47,57)(H,48,55)
InChIKeyHVJXATOMEARPOZ-UHFFFAOYSA-N
XLogP4.34
TPSA162.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.92
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylpiperazin-1-yl)-N-[6-[3-(4-methylpiperazin-1-yl)propanoylamino]-9-oxo-10H-acridin-3-yl]propanamide
CID 58780828
3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 719539
N-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;dihydrochloride
CID 19661853
N-[4-(2-aminoethyl)phenyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 148502419
ethyl 4-[3-(4-methylpiperazin-1-yl)propanoylamino]benzoate
CID 109017437
N-(3-bromo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;hydrochloride
CID 90485277
3-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxyphenyl)propanamide
CID 574794
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]phenyl]-9-oxo-10H-acridine-4-carboxamide
CID 19974590
5-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)pentanamide
CID 118735725
3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10578002
N-(3-aminophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propanamide
CID 28744833
N-[4-[2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
CID 10392830

Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide?
The IUPAC name of 4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide (CID 45487466) is 4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide.
What is the SMILES notation for 4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide?
The canonical SMILES for 4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide is CN1CCN(CCC(=O)Nc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C(=O)Nc6ccc(NC(=O)CCN7CCN(C)CC7)cc6)c5[nH]c34)cc2)CC1.
What is the InChIKey of 4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide?
The InChIKey is HVJXATOMEARPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N9O5/c1-49-21-25-51(26-22-49)19-17-37(53)44-29-9-13-31(14-10-29)46-42(56)35-7-3-5-33-39(35)48-40-34(41(33)55)6-4-8-36(40)43(57)47-32-15-11-30(12-16-32)45-38(54)18-20-52-27-23-50(2)24-28-52/h3-16H,17-28H2,1-2H3,(H,44,53)(H,45,54)(H,46,56)(H,47,57)(H,48,55).
What are the key properties of 4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide?
4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide has a molecular weight of 771.92 g/mol, XLogP of 4.34, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N-bis[4-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]-9-oxo-10H-acridine-4,5-dicarboxamide is sourced from PubChem (CID 45487466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).