N-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide

C50H62N8O2 — CID 24939272

IUPACN-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc2c(NCCCCCCCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12
InChIInChI=1S/C50H62N8O2/c59-49(53-29-35-57-31-13-5-14-32-57)41-23-17-21-39-45(37-19-7-9-25-43(37)55-47(39)41)51-27-11-3-1-2-4-12-28-52-46-38-20-8-10-26-44(38)56-48-40(46)22-18-24-42(48)50(60)54-30-36-58-33-15-6-16-34-58/h7-10,17-26H,1-6,11-16,27-36H2,(H,51,55)(H,52,56)(H,53,59)(H,54,60)
InChIKeyWJJUFDAXWGVISH-UHFFFAOYSA-N
MW807.10 g/mol
LogP9.39
Rot. Bonds19

About N-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide

N-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide (PubChem CID 24939272) has the molecular formula C50H62N8O2 and a molecular weight of 807.10 g/mol. Its IUPAC name is N-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide.

Molecular Properties

Compound NameN-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide
PubChem CID24939272
Molecular FormulaC50H62N8O2
Molecular Weight807.10 g/mol
Exact Mass806.50
IUPAC NameN-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc2c(NCCCCCCCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12
InChIInChI=1S/C50H62N8O2/c59-49(53-29-35-57-31-13-5-14-32-57)41-23-17-21-39-45(37-19-7-9-25-43(37)55-47(39)41)51-27-11-3-1-2-4-12-28-52-46-38-20-8-10-26-44(38)56-48-40(46)22-18-24-42(48)50(60)54-30-36-58-33-15-6-16-34-58/h7-10,17-26H,1-6,11-16,27-36H2,(H,51,55)(H,52,56)(H,53,59)(H,54,60)
InChIKeyWJJUFDAXWGVISH-UHFFFAOYSA-N
XLogP9.39
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.10
LogP ≤ 59.39
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-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide?
The IUPAC name of N-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide (CID 24939272) is N-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide.
What is the SMILES notation for N-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide?
The canonical SMILES for N-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide is O=C(NCCN1CCCCC1)c1cccc2c(NCCCCCCCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12.
What is the InChIKey of N-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide?
The InChIKey is WJJUFDAXWGVISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N8O2/c59-49(53-29-35-57-31-13-5-14-32-57)41-23-17-21-39-45(37-19-7-9-25-43(37)55-47(39)41)51-27-11-3-1-2-4-12-28-52-46-38-20-8-10-26-44(38)56-48-40(46)22-18-24-42(48)50(60)54-30-36-58-33-15-6-16-34-58/h7-10,17-26H,1-6,11-16,27-36H2,(H,51,55)(H,52,56)(H,53,59)(H,54,60).
What are the key properties of N-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide?
N-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide has a molecular weight of 807.10 g/mol, XLogP of 9.39, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperidin-1-ylethyl)-9-[8-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]octylamino]acridine-4-carboxamide is sourced from PubChem (CID 24939272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).