N-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide

C25H35IN4O2 — CID 67404636

IUPACN-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
SMILESCN1CCN(CCN(Cc2cc3ccccc3n(CI)c2=O)C(=O)C2CCCCC2)CC1
InChIInChI=1S/C25H35IN4O2/c1-27-11-13-28(14-12-27)15-16-29(24(31)20-7-3-2-4-8-20)18-22-17-21-9-5-6-10-23(21)30(19-26)25(22)32/h5-6,9-10,17,20H,2-4,7-8,11-16,18-19H2,1H3
InChIKeyNRBHOXHNCMWLFE-UHFFFAOYSA-N
MW550.49 g/mol
LogP3.55
Rot. Bonds7

About N-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide

N-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide (PubChem CID 67404636) has the molecular formula C25H35IN4O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is N-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
PubChem CID67404636
Molecular FormulaC25H35IN4O2
Molecular Weight550.49 g/mol
Exact Mass550.18
IUPAC NameN-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide
SMILESCN1CCN(CCN(Cc2cc3ccccc3n(CI)c2=O)C(=O)C2CCCCC2)CC1
InChIInChI=1S/C25H35IN4O2/c1-27-11-13-28(14-12-27)15-16-29(24(31)20-7-3-2-4-8-20)18-22-17-21-9-5-6-10-23(21)30(19-26)25(22)32/h5-6,9-10,17,20H,2-4,7-8,11-16,18-19H2,1H3
InChIKeyNRBHOXHNCMWLFE-UHFFFAOYSA-N
XLogP3.55
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclopentanecarboxamide
CID 110670044
N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-(2-phenylpyrrolidin-1-yl)ethyl]cyclohexanecarboxamide
CID 46209265
N-[2-[2-(1H-indol-2-yl)piperidin-1-yl]ethyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide
CID 46209040
N-[(2-chloroquinolin-3-yl)methyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
CID 42700833
N-[1-(cyclopropylmethyl)piperidin-4-yl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide
CID 67394312
N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[2-[1-(2-methylpropyl)piperidin-4-yl]-2-phenylethyl]cyclohexanecarboxamide
CID 67394196
4-hydroxy-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]cyclohexane-1-carboxamide
CID 67394253
N-[(1-methyl-2-oxoquinolin-3-yl)methyl]-N-(1-propan-2-ylpyrrolidin-3-yl)cyclohexanecarboxamide
CID 75148825
N-[(1-methylindol-2-yl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]oxolane-2-carboxamide
CID 42791908
2-tert-butyl-4-[cyclohexanecarbonyl-[(1-methyl-2-oxoquinolin-3-yl)methyl]amino]piperidine-1-carboxylic acid
CID 67394904
N-[[3-[4-(3-methylbut-1-en-2-yl)piperazin-1-yl]-4,5-dihydro-2H-oxepin-3-yl]methyl]-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide
CID 91348357
N-[(2-aminophenyl)methyl]-N-propylcyclopentanecarboxamide
CID 43459851

Frequently Asked Questions

What is the IUPAC name of N-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide (CID 67404636) is N-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide is CN1CCN(CCN(Cc2cc3ccccc3n(CI)c2=O)C(=O)C2CCCCC2)CC1.
What is the InChIKey of N-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide?
The InChIKey is NRBHOXHNCMWLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35IN4O2/c1-27-11-13-28(14-12-27)15-16-29(24(31)20-7-3-2-4-8-20)18-22-17-21-9-5-6-10-23(21)30(19-26)25(22)32/h5-6,9-10,17,20H,2-4,7-8,11-16,18-19H2,1H3.
What are the key properties of N-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide?
N-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide has a molecular weight of 550.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(iodomethyl)-2-oxoquinolin-3-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 67404636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).