N-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide

C48H58N8O2 — CID 44577351

IUPACN-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc2c(NCCCCCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12
InChIInChI=1S/C48H58N8O2/c57-47(51-27-33-55-29-11-3-12-30-55)39-21-15-19-37-43(35-17-5-7-23-41(35)53-45(37)39)49-25-9-1-2-10-26-50-44-36-18-6-8-24-42(36)54-46-38(44)20-16-22-40(46)48(58)52-28-34-56-31-13-4-14-32-56/h5-8,15-24H,1-4,9-14,25-34H2,(H,49,53)(H,50,54)(H,51,57)(H,52,58)
InChIKeySCIKPQUGQZOFQU-UHFFFAOYSA-N
MW779.05 g/mol
LogP8.61
Rot. Bonds17

About N-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide

N-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide (PubChem CID 44577351) has the molecular formula C48H58N8O2 and a molecular weight of 779.05 g/mol. Its IUPAC name is N-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide.

Molecular Properties

Compound NameN-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide
PubChem CID44577351
Molecular FormulaC48H58N8O2
Molecular Weight779.05 g/mol
Exact Mass778.47
IUPAC NameN-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc2c(NCCCCCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12
InChIInChI=1S/C48H58N8O2/c57-47(51-27-33-55-29-11-3-12-30-55)39-21-15-19-37-43(35-17-5-7-23-41(35)53-45(37)39)49-25-9-1-2-10-26-50-44-36-18-6-8-24-42(36)54-46-38(44)20-16-22-40(46)48(58)52-28-34-56-31-13-4-14-32-56/h5-8,15-24H,1-4,9-14,25-34H2,(H,49,53)(H,50,54)(H,51,57)(H,52,58)
InChIKeySCIKPQUGQZOFQU-UHFFFAOYSA-N
XLogP8.61
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.05
LogP ≤ 58.61
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-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide?
The IUPAC name of N-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide (CID 44577351) is N-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide.
What is the SMILES notation for N-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide?
The canonical SMILES for N-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide is O=C(NCCN1CCCCC1)c1cccc2c(NCCCCCCNc3c4ccccc4nc4c(C(=O)NCCN5CCCCC5)cccc34)c3ccccc3nc12.
What is the InChIKey of N-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide?
The InChIKey is SCIKPQUGQZOFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N8O2/c57-47(51-27-33-55-29-11-3-12-30-55)39-21-15-19-37-43(35-17-5-7-23-41(35)53-45(37)39)49-25-9-1-2-10-26-50-44-36-18-6-8-24-42(36)54-46-38(44)20-16-22-40(46)48(58)52-28-34-56-31-13-4-14-32-56/h5-8,15-24H,1-4,9-14,25-34H2,(H,49,53)(H,50,54)(H,51,57)(H,52,58).
What are the key properties of N-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide?
N-(2-piperidin-1-ylethyl)-9-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide has a molecular weight of 779.05 g/mol, XLogP of 8.61, 17 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-[6-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]hexylamino]acridine-4-carboxamide is sourced from PubChem (CID 44577351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).