N-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide

C49H61N9O2 — CID 44577353

IUPACN-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc2c(NCCCCNCCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12
InChIInChI=1S/C49H61N9O2/c59-48(53-28-34-57-30-9-1-10-31-57)40-20-13-18-38-44(36-16-3-5-22-42(36)55-46(38)40)51-26-8-7-24-50-25-15-27-52-45-37-17-4-6-23-43(37)56-47-39(45)19-14-21-41(47)49(60)54-29-35-58-32-11-2-12-33-58/h3-6,13-14,16-23,50H,1-2,7-12,15,24-35H2,(H,51,55)(H,52,56)(H,53,59)(H,54,60)
InChIKeyZVCFRZNGLGQNAM-UHFFFAOYSA-N
MW808.09 g/mol
LogP7.80
Rot. Bonds19

About N-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide

N-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide (PubChem CID 44577353) has the molecular formula C49H61N9O2 and a molecular weight of 808.09 g/mol. Its IUPAC name is N-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide.

Molecular Properties

Compound NameN-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide
PubChem CID44577353
Molecular FormulaC49H61N9O2
Molecular Weight808.09 g/mol
Exact Mass807.49
IUPAC NameN-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc2c(NCCCCNCCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12
InChIInChI=1S/C49H61N9O2/c59-48(53-28-34-57-30-9-1-10-31-57)40-20-13-18-38-44(36-16-3-5-22-42(36)55-46(38)40)51-26-8-7-24-50-25-15-27-52-45-37-17-4-6-23-43(37)56-47-39(45)19-14-21-41(47)49(60)54-29-35-58-32-11-2-12-33-58/h3-6,13-14,16-23,50H,1-2,7-12,15,24-35H2,(H,51,55)(H,52,56)(H,53,59)(H,54,60)
InChIKeyZVCFRZNGLGQNAM-UHFFFAOYSA-N
XLogP7.80
TPSA126.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.09
LogP ≤ 57.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide?
The IUPAC name of N-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide (CID 44577353) is N-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide.
What is the SMILES notation for N-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide?
The canonical SMILES for N-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide is O=C(NCCN1CCCCC1)c1cccc2c(NCCCCNCCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12.
What is the InChIKey of N-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide?
The InChIKey is ZVCFRZNGLGQNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61N9O2/c59-48(53-28-34-57-30-9-1-10-31-57)40-20-13-18-38-44(36-16-3-5-22-42(36)55-46(38)40)51-26-8-7-24-50-25-15-27-52-45-37-17-4-6-23-43(37)56-47-39(45)19-14-21-41(47)49(60)54-29-35-58-32-11-2-12-33-58/h3-6,13-14,16-23,50H,1-2,7-12,15,24-35H2,(H,51,55)(H,52,56)(H,53,59)(H,54,60).
What are the key properties of N-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide?
N-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide has a molecular weight of 808.09 g/mol, XLogP of 7.80, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperidin-1-ylethyl)-9-[4-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]butylamino]acridine-4-carboxamide is sourced from PubChem (CID 44577353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).