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

C48H59N9O2 — CID 44577352

IUPACN-(2-piperidin-1-ylethyl)-9-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc2c(NCCCNCCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12
InChIInChI=1S/C48H59N9O2/c58-47(52-27-33-56-29-7-1-8-30-56)39-19-11-17-37-43(35-15-3-5-21-41(35)54-45(37)39)50-25-13-23-49-24-14-26-51-44-36-16-4-6-22-42(36)55-46-38(44)18-12-20-40(46)48(59)53-28-34-57-31-9-2-10-32-57/h3-6,11-12,15-22,49H,1-2,7-10,13-14,23-34H2,(H,50,54)(H,51,55)(H,52,58)(H,53,59)
InChIKeyOYTGAIQUHJHRBV-UHFFFAOYSA-N
MW794.06 g/mol
LogP7.41
Rot. Bonds18

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

N-(2-piperidin-1-ylethyl)-9-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide (PubChem CID 44577352) has the molecular formula C48H59N9O2 and a molecular weight of 794.06 g/mol. Its IUPAC name is N-(2-piperidin-1-ylethyl)-9-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide.

Molecular Properties

Compound NameN-(2-piperidin-1-ylethyl)-9-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide
PubChem CID44577352
Molecular FormulaC48H59N9O2
Molecular Weight794.06 g/mol
Exact Mass793.48
IUPAC NameN-(2-piperidin-1-ylethyl)-9-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc2c(NCCCNCCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12
InChIInChI=1S/C48H59N9O2/c58-47(52-27-33-56-29-7-1-8-30-56)39-19-11-17-37-43(35-15-3-5-21-41(35)54-45(37)39)50-25-13-23-49-24-14-26-51-44-36-16-4-6-22-42(36)55-46-38(44)18-12-20-40(46)48(59)53-28-34-57-31-9-2-10-32-57/h3-6,11-12,15-22,49H,1-2,7-10,13-14,23-34H2,(H,50,54)(H,51,55)(H,52,58)(H,53,59)
InChIKeyOYTGAIQUHJHRBV-UHFFFAOYSA-N
XLogP7.41
TPSA126.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.06
LogP ≤ 57.41
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-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide?
The IUPAC name of N-(2-piperidin-1-ylethyl)-9-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide (CID 44577352) is N-(2-piperidin-1-ylethyl)-9-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide.
What is the SMILES notation for N-(2-piperidin-1-ylethyl)-9-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide?
The canonical SMILES for N-(2-piperidin-1-ylethyl)-9-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide is O=C(NCCN1CCCCC1)c1cccc2c(NCCCNCCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12.
What is the InChIKey of N-(2-piperidin-1-ylethyl)-9-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide?
The InChIKey is OYTGAIQUHJHRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N9O2/c58-47(52-27-33-56-29-7-1-8-30-56)39-19-11-17-37-43(35-15-3-5-21-41(35)54-45(37)39)50-25-13-23-49-24-14-26-51-44-36-16-4-6-22-42(36)55-46-38(44)18-12-20-40(46)48(59)53-28-34-57-31-9-2-10-32-57/h3-6,11-12,15-22,49H,1-2,7-10,13-14,23-34H2,(H,50,54)(H,51,55)(H,52,58)(H,53,59).
What are the key properties of N-(2-piperidin-1-ylethyl)-9-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide?
N-(2-piperidin-1-ylethyl)-9-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide has a molecular weight of 794.06 g/mol, XLogP of 7.41, 18 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-[3-[3-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]propylamino]propylamino]acridine-4-carboxamide is sourced from PubChem (CID 44577352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).