N-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide

C46H54N8O2 — CID 44577356

IUPACN-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide
SMILESCN1CCC(NC(=O)c2cccc3c(NCCCCCCNc4c5ccccc5nc5c(C(=O)NC6CCN(C)CC6)cccc45)c4ccccc4nc23)CC1
InChIInChI=1S/C46H54N8O2/c1-53-27-21-31(22-28-53)49-45(55)37-17-11-15-35-41(33-13-5-7-19-39(33)51-43(35)37)47-25-9-3-4-10-26-48-42-34-14-6-8-20-40(34)52-44-36(42)16-12-18-38(44)46(56)50-32-23-29-54(2)30-24-32/h5-8,11-20,31-32H,3-4,9-10,21-30H2,1-2H3,(H,47,51)(H,48,52)(H,49,55)(H,50,56)
InChIKeyNIWVQGCVCSBDAQ-UHFFFAOYSA-N
MW750.99 g/mol
LogP7.82
Rot. Bonds13

About N-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide

N-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide (PubChem CID 44577356) has the molecular formula C46H54N8O2 and a molecular weight of 750.99 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide
PubChem CID44577356
Molecular FormulaC46H54N8O2
Molecular Weight750.99 g/mol
Exact Mass750.44
IUPAC NameN-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide
SMILESCN1CCC(NC(=O)c2cccc3c(NCCCCCCNc4c5ccccc5nc5c(C(=O)NC6CCN(C)CC6)cccc45)c4ccccc4nc23)CC1
InChIInChI=1S/C46H54N8O2/c1-53-27-21-31(22-28-53)49-45(55)37-17-11-15-35-41(33-13-5-7-19-39(33)51-43(35)37)47-25-9-3-4-10-26-48-42-34-14-6-8-20-40(34)52-44-36(42)16-12-18-38(44)46(56)50-32-23-29-54(2)30-24-32/h5-8,11-20,31-32H,3-4,9-10,21-30H2,1-2H3,(H,47,51)(H,48,52)(H,49,55)(H,50,56)
InChIKeyNIWVQGCVCSBDAQ-UHFFFAOYSA-N
XLogP7.82
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.99
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide (CID 44577356) is N-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide is CN1CCC(NC(=O)c2cccc3c(NCCCCCCNc4c5ccccc5nc5c(C(=O)NC6CCN(C)CC6)cccc45)c4ccccc4nc23)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide?
The InChIKey is NIWVQGCVCSBDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N8O2/c1-53-27-21-31(22-28-53)49-45(55)37-17-11-15-35-41(33-13-5-7-19-39(33)51-43(35)37)47-25-9-3-4-10-26-48-42-34-14-6-8-20-40(34)52-44-36(42)16-12-18-38(44)46(56)50-32-23-29-54(2)30-24-32/h5-8,11-20,31-32H,3-4,9-10,21-30H2,1-2H3,(H,47,51)(H,48,52)(H,49,55)(H,50,56).
What are the key properties of N-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide?
N-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide has a molecular weight of 750.99 g/mol, XLogP of 7.82, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-9-[6-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]hexylamino]acridine-4-carboxamide is sourced from PubChem (CID 44577356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).