(2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide

C24H27N5O4 — CID 42012963

IUPAC(2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C24H27N5O4/c1-3-33-23-7-5-4-6-20(23)26-24(30)17(2)27-12-14-28(15-13-27)21-8-9-22(29(31)32)19-16-25-11-10-18(19)21/h4-11,16-17H,3,12-15H2,1-2H3,(H,26,30)/t17-/m0/s1
InChIKeySHCQMLPIVRDWGA-KRWDZBQOSA-N
MW449.51 g/mol
LogP3.69
Rot. Bonds7

About (2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide

(2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide (PubChem CID 42012963) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
PubChem CID42012963
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Name(2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
SMILESCCOc1ccccc1NC(=O)[C@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C24H27N5O4/c1-3-33-23-7-5-4-6-20(23)26-24(30)17(2)27-12-14-28(15-13-27)21-8-9-22(29(31)32)19-16-25-11-10-18(19)21/h4-11,16-17H,3,12-15H2,1-2H3,(H,26,30)/t17-/m0/s1
InChIKeySHCQMLPIVRDWGA-KRWDZBQOSA-N
XLogP3.69
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.69
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 (2S)-N-(2-ethoxyphenyl)-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

(2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42012919
N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42931527
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
N-(2-ethoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 46631059
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-naphthalen-1-ylpropanamide
CID 4824501
2-[4-(2-nitrophenyl)piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 24506735
N-(2-ethoxyphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78848777
5-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-8-nitroisoquinoline
CID 78814709

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide (CID 42012963) is (2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide is CCOc1ccccc1NC(=O)[C@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1.
What is the InChIKey of (2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The InChIKey is SHCQMLPIVRDWGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-3-33-23-7-5-4-6-20(23)26-24(30)17(2)27-12-14-28(15-13-27)21-8-9-22(29(31)32)19-16-25-11-10-18(19)21/h4-11,16-17H,3,12-15H2,1-2H3,(H,26,30)/t17-/m0/s1.
What are the key properties of (2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
(2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide has a molecular weight of 449.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide is sourced from PubChem (CID 42012963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).