N-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide

C48H58N8O2 — CID 44577357

IUPACN-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide
SMILESCN1CCC(NC(=O)c2cccc3c(NCCCCCCCCNc4c5ccccc5nc5c(C(=O)NC6CCN(C)CC6)cccc45)c4ccccc4nc23)CC1
InChIInChI=1S/C48H58N8O2/c1-55-29-23-33(24-30-55)51-47(57)39-19-13-17-37-43(35-15-7-9-21-41(35)53-45(37)39)49-27-11-5-3-4-6-12-28-50-44-36-16-8-10-22-42(36)54-46-38(44)18-14-20-40(46)48(58)52-34-25-31-56(2)32-26-34/h7-10,13-22,33-34H,3-6,11-12,23-32H2,1-2H3,(H,49,53)(H,50,54)(H,51,57)(H,52,58)
InChIKeyOYZSNKXSJPRNST-UHFFFAOYSA-N
MW779.05 g/mol
LogP8.60
Rot. Bonds15

About N-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide

N-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide (PubChem CID 44577357) has the molecular formula C48H58N8O2 and a molecular weight of 779.05 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide
PubChem CID44577357
Molecular FormulaC48H58N8O2
Molecular Weight779.05 g/mol
Exact Mass778.47
IUPAC NameN-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide
SMILESCN1CCC(NC(=O)c2cccc3c(NCCCCCCCCNc4c5ccccc5nc5c(C(=O)NC6CCN(C)CC6)cccc45)c4ccccc4nc23)CC1
InChIInChI=1S/C48H58N8O2/c1-55-29-23-33(24-30-55)51-47(57)39-19-13-17-37-43(35-15-7-9-21-41(35)53-45(37)39)49-27-11-5-3-4-6-12-28-50-44-36-16-8-10-22-42(36)54-46-38(44)18-14-20-40(46)48(58)52-34-25-31-56(2)32-26-34/h7-10,13-22,33-34H,3-6,11-12,23-32H2,1-2H3,(H,49,53)(H,50,54)(H,51,57)(H,52,58)
InChIKeyOYZSNKXSJPRNST-UHFFFAOYSA-N
XLogP8.60
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.05
LogP ≤ 58.60
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-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide (CID 44577357) is N-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide is CN1CCC(NC(=O)c2cccc3c(NCCCCCCCCNc4c5ccccc5nc5c(C(=O)NC6CCN(C)CC6)cccc45)c4ccccc4nc23)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide?
The InChIKey is OYZSNKXSJPRNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N8O2/c1-55-29-23-33(24-30-55)51-47(57)39-19-13-17-37-43(35-15-7-9-21-41(35)53-45(37)39)49-27-11-5-3-4-6-12-28-50-44-36-16-8-10-22-42(36)54-46-38(44)18-14-20-40(46)48(58)52-34-25-31-56(2)32-26-34/h7-10,13-22,33-34H,3-6,11-12,23-32H2,1-2H3,(H,49,53)(H,50,54)(H,51,57)(H,52,58).
What are the key properties of N-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide?
N-(1-methylpiperidin-4-yl)-9-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide has a molecular weight of 779.05 g/mol, XLogP of 8.60, 15 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-[8-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]octylamino]acridine-4-carboxamide is sourced from PubChem (CID 44577357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).