N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide

C22H22ClN5O3 — CID 42931520

IUPACN-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C22H22ClN5O3/c1-15(22(29)25-17-4-2-3-16(23)13-17)26-9-11-27(12-10-26)20-5-6-21(28(30)31)19-14-24-8-7-18(19)20/h2-8,13-15H,9-12H2,1H3,(H,25,29)
InChIKeyUZBQZNSYCBNMGB-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.95
Rot. Bonds5

About N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide

N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide (PubChem CID 42931520) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
PubChem CID42931520
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC NameN-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C22H22ClN5O3/c1-15(22(29)25-17-4-2-3-16(23)13-17)26-9-11-27(12-10-26)20-5-6-21(28(30)31)19-14-24-8-7-18(19)20/h2-8,13-15H,9-12H2,1H3,(H,25,29)
InChIKeyUZBQZNSYCBNMGB-UHFFFAOYSA-N
XLogP3.95
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 42012372
N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42931527
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]propanamide
CID 41041453
(2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42012963
(2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42012919
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
(2S)-N-(3-chlorophenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 27159268
(2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile
CID 95635155
N-(3-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 46054199
N-(3-methylphenyl)-2-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetamide
CID 43044624
(2S)-N-(3-chlorophenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]propanamide
CID 92987466

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The IUPAC name of N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide (CID 42931520) is N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide is CC(C(=O)Nc1cccc(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1.
What is the InChIKey of N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The InChIKey is UZBQZNSYCBNMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-15(22(29)25-17-4-2-3-16(23)13-17)26-9-11-27(12-10-26)20-5-6-21(28(30)31)19-14-24-8-7-18(19)20/h2-8,13-15H,9-12H2,1H3,(H,25,29).
What are the key properties of N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide has a molecular weight of 439.90 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide is sourced from PubChem (CID 42931520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).