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

C48H60N10O2 — CID 44577354

IUPACN-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc2c(NCCNCCNCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12
InChIInChI=1S/C48H60N10O2/c59-47(53-27-33-57-29-7-1-8-30-57)39-17-11-15-37-43(35-13-3-5-19-41(35)55-45(37)39)51-25-23-49-21-22-50-24-26-52-44-36-14-4-6-20-42(36)56-46-38(44)16-12-18-40(46)48(60)54-28-34-58-31-9-2-10-32-58/h3-6,11-20,49-50H,1-2,7-10,21-34H2,(H,51,55)(H,52,56)(H,53,59)(H,54,60)
InChIKeyOCJNNOWJJGPYQA-UHFFFAOYSA-N
MW809.08 g/mol
LogP6.22
Rot. Bonds19

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

N-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide (PubChem CID 44577354) has the molecular formula C48H60N10O2 and a molecular weight of 809.08 g/mol. Its IUPAC name is N-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide.

Molecular Properties

Compound NameN-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide
PubChem CID44577354
Molecular FormulaC48H60N10O2
Molecular Weight809.08 g/mol
Exact Mass808.49
IUPAC NameN-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc2c(NCCNCCNCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12
InChIInChI=1S/C48H60N10O2/c59-47(53-27-33-57-29-7-1-8-30-57)39-17-11-15-37-43(35-13-3-5-19-41(35)55-45(37)39)51-25-23-49-21-22-50-24-26-52-44-36-14-4-6-20-42(36)56-46-38(44)16-12-18-40(46)48(60)54-28-34-58-31-9-2-10-32-58/h3-6,11-20,49-50H,1-2,7-10,21-34H2,(H,51,55)(H,52,56)(H,53,59)(H,54,60)
InChIKeyOCJNNOWJJGPYQA-UHFFFAOYSA-N
XLogP6.22
TPSA138.58 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.08
LogP ≤ 56.22
H-Bond Donors ≤ 56
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide?
The IUPAC name of N-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide (CID 44577354) is N-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide.
What is the SMILES notation for N-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide?
The canonical SMILES for N-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide is O=C(NCCN1CCCCC1)c1cccc2c(NCCNCCNCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12.
What is the InChIKey of N-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide?
The InChIKey is OCJNNOWJJGPYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N10O2/c59-47(53-27-33-57-29-7-1-8-30-57)39-17-11-15-37-43(35-13-3-5-19-41(35)55-45(37)39)51-25-23-49-21-22-50-24-26-52-44-36-14-4-6-20-42(36)56-46-38(44)16-12-18-40(46)48(60)54-28-34-58-31-9-2-10-32-58/h3-6,11-20,49-50H,1-2,7-10,21-34H2,(H,51,55)(H,52,56)(H,53,59)(H,54,60).
What are the key properties of N-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide?
N-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide has a molecular weight of 809.08 g/mol, XLogP of 6.22, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperidin-1-ylethyl)-9-[2-[2-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethylamino]ethylamino]ethylamino]acridine-4-carboxamide is sourced from PubChem (CID 44577354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).