(2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide

C24H27N5O4 — CID 42012919

IUPAC(2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C24H27N5O4/c1-16-4-7-23(33-3)20(14-16)26-24(30)17(2)27-10-12-28(13-11-27)21-5-6-22(29(31)32)19-15-25-9-8-18(19)21/h4-9,14-15,17H,10-13H2,1-3H3,(H,26,30)/t17-/m1/s1
InChIKeyJUUHSUQCRIMPIC-QGZVFWFLSA-N
MW449.51 g/mol
LogP3.61
Rot. Bonds6

About (2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide

(2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide (PubChem CID 42012919) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
PubChem CID42012919
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name(2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
SMILESCOc1ccc(C)cc1NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C24H27N5O4/c1-16-4-7-23(33-3)20(14-16)26-24(30)17(2)27-10-12-28(13-11-27)21-5-6-22(29(31)32)19-15-25-9-8-18(19)21/h4-9,14-15,17H,10-13H2,1-3H3,(H,26,30)/t17-/m1/s1
InChIKeyJUUHSUQCRIMPIC-QGZVFWFLSA-N
XLogP3.61
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide 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-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42931527
(2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42012963
N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42931520
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 41041453
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42931532
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 42012372
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9432648
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
(2S)-N-(2-methoxy-5-methylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 9274960
(2R)-N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 9446137
N-(2-methoxy-5-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 17447434
N-(5-chloro-2-methoxyphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46802088

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide (CID 42012919) is (2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide is COc1ccc(C)cc1NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1.
What is the InChIKey of (2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The InChIKey is JUUHSUQCRIMPIC-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-16-4-7-23(33-3)20(14-16)26-24(30)17(2)27-10-12-28(13-11-27)21-5-6-22(29(31)32)19-15-25-9-8-18(19)21/h4-9,14-15,17H,10-13H2,1-3H3,(H,26,30)/t17-/m1/s1.
What are the key properties of (2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
(2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide has a molecular weight of 449.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide is sourced from PubChem (CID 42012919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).