N-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide

C48H58N10O2 — CID 44577361

IUPACN-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide
SMILESCN1CCC(NC(=O)c2cccc3c(NCCN4CCN(CCNc5c6ccccc6nc6c(C(=O)NC7CCN(C)CC7)cccc56)CC4)c4ccccc4nc23)CC1
InChIInChI=1S/C48H58N10O2/c1-55-23-17-33(18-24-55)51-47(59)39-13-7-11-37-43(35-9-3-5-15-41(35)53-45(37)39)49-21-27-57-29-31-58(32-30-57)28-22-50-44-36-10-4-6-16-42(36)54-46-38(44)12-8-14-40(46)48(60)52-34-19-25-56(2)26-20-34/h3-16,33-34H,17-32H2,1-2H3,(H,49,53)(H,50,54)(H,51,59)(H,52,60)
InChIKeyCGMAXJNYFHHJAO-UHFFFAOYSA-N
MW807.06 g/mol
LogP5.88
Rot. Bonds12

About N-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide

N-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide (PubChem CID 44577361) has the molecular formula C48H58N10O2 and a molecular weight of 807.06 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide
PubChem CID44577361
Molecular FormulaC48H58N10O2
Molecular Weight807.06 g/mol
Exact Mass806.47
IUPAC NameN-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide
SMILESCN1CCC(NC(=O)c2cccc3c(NCCN4CCN(CCNc5c6ccccc6nc6c(C(=O)NC7CCN(C)CC7)cccc56)CC4)c4ccccc4nc23)CC1
InChIInChI=1S/C48H58N10O2/c1-55-23-17-33(18-24-55)51-47(59)39-13-7-11-37-43(35-9-3-5-15-41(35)53-45(37)39)49-21-27-57-29-31-58(32-30-57)28-22-50-44-36-10-4-6-16-42(36)54-46-38(44)12-8-14-40(46)48(60)52-34-19-25-56(2)26-20-34/h3-16,33-34H,17-32H2,1-2H3,(H,49,53)(H,50,54)(H,51,59)(H,52,60)
InChIKeyCGMAXJNYFHHJAO-UHFFFAOYSA-N
XLogP5.88
TPSA121.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.06
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', '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-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide (CID 44577361) is N-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide is CN1CCC(NC(=O)c2cccc3c(NCCN4CCN(CCNc5c6ccccc6nc6c(C(=O)NC7CCN(C)CC7)cccc56)CC4)c4ccccc4nc23)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide?
The InChIKey is CGMAXJNYFHHJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N10O2/c1-55-23-17-33(18-24-55)51-47(59)39-13-7-11-37-43(35-9-3-5-15-41(35)53-45(37)39)49-21-27-57-29-31-58(32-30-57)28-22-50-44-36-10-4-6-16-42(36)54-46-38(44)12-8-14-40(46)48(60)52-34-19-25-56(2)26-20-34/h3-16,33-34H,17-32H2,1-2H3,(H,49,53)(H,50,54)(H,51,59)(H,52,60).
What are the key properties of N-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide?
N-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide has a molecular weight of 807.06 g/mol, XLogP of 5.88, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-9-[2-[4-[2-[[4-[(1-methylpiperidin-4-yl)carbamoyl]acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide is sourced from PubChem (CID 44577361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).