N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide

C25H29N5O3 — CID 42011122

IUPACN-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
SMILESCc1ccc(CN(C)C(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)c(C)c1
InChIInChI=1S/C25H29N5O3/c1-18-4-5-20(19(2)14-18)16-27(3)25(31)17-28-10-12-29(13-11-28)23-6-7-24(30(32)33)22-15-26-9-8-21(22)23/h4-9,14-15H,10-13,16-17H2,1-3H3
InChIKeyDKNUGDFENKPKRA-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.54
Rot. Bonds6

About N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide

N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide (PubChem CID 42011122) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
PubChem CID42011122
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
SMILESCc1ccc(CN(C)C(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)c(C)c1
InChIInChI=1S/C25H29N5O3/c1-18-4-5-20(19(2)14-18)16-27(3)25(31)17-28-10-12-29(13-11-28)23-6-7-24(30(32)33)22-15-26-9-8-21(22)23/h4-9,14-15H,10-13,16-17H2,1-3H3
InChIKeyDKNUGDFENKPKRA-UHFFFAOYSA-N
XLogP3.54
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
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

N-(4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 25470758
N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42010146
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
N-(3,4-difluorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42007539
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
N-[(2-fluorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42012098
N-[(2-chlorophenyl)methyl]-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42007580
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline
CID 17486895
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate
CID 133387201
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 41041453
8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline
CID 31618966

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide (CID 42011122) is N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide is Cc1ccc(CN(C)C(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
The InChIKey is DKNUGDFENKPKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-18-4-5-20(19(2)14-18)16-27(3)25(31)17-28-10-12-29(13-11-28)23-6-7-24(30(32)33)22-15-26-9-8-21(22)23/h4-9,14-15H,10-13,16-17H2,1-3H3.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide?
N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide has a molecular weight of 447.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 42011122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).