N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide

C23H24ClN5O4 — CID 42931527

IUPACN-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C23H24ClN5O4/c1-15(23(30)26-19-13-16(24)3-6-22(19)33-2)27-9-11-28(12-10-27)20-4-5-21(29(31)32)18-14-25-8-7-17(18)20/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)
InChIKeyXOBYPBPOPIUVJI-UHFFFAOYSA-N
MW469.93 g/mol
LogP3.95
Rot. Bonds6

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

N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide (PubChem CID 42931527) has the molecular formula C23H24ClN5O4 and a molecular weight of 469.93 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
PubChem CID42931527
Molecular FormulaC23H24ClN5O4
Molecular Weight469.93 g/mol
Exact Mass469.15
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C23H24ClN5O4/c1-15(23(30)26-19-13-16(24)3-6-22(19)33-2)27-9-11-28(12-10-27)20-4-5-21(29(31)32)18-14-25-8-7-17(18)20/h3-8,13-15H,9-12H2,1-2H3,(H,26,30)
InChIKeyXOBYPBPOPIUVJI-UHFFFAOYSA-N
XLogP3.95
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 53.95
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'}

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Related Compounds

(2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42012919
N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42931520
(2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42012963
N-(5-chloro-2-methoxyphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46802088
(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-(5-chloro-2-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 51168044
N-(5-chloro-2-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 4876524
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
N-(5-chloro-2-methylphenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46632129
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
CID 87019505

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide (CID 42931527) is N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide is COc1ccc(Cl)cc1NC(=O)C(C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The InChIKey is XOBYPBPOPIUVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O4/c1-15(23(30)26-19-13-16(24)3-6-22(19)33-2)27-9-11-28(12-10-27)20-4-5-21(29(31)32)18-14-25-8-7-17(18)20/h3-8,13-15H,9-12H2,1-2H3,(H,26,30).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide has a molecular weight of 469.93 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide is sourced from PubChem (CID 42931527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).