[2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C29H28N4O3 — CID 17373098

IUPAC[2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cccc(C)c3n2)c1
InChIInChI=1S/C29H28N4O3/c1-19-7-8-20(2)25(17-19)27-18-26(24-6-4-5-21(3)28(24)30-27)29(34)32-15-13-31(14-16-32)22-9-11-23(12-10-22)33(35)36/h4-12,17-18H,13-16H2,1-3H3
InChIKeyBMVGSAQRZNCTNN-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.70
Rot. Bonds4

About [2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 17373098) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID17373098
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name[2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cccc(C)c3n2)c1
InChIInChI=1S/C29H28N4O3/c1-19-7-8-20(2)25(17-19)27-18-26(24-6-4-5-21(3)28(24)30-27)29(34)32-15-13-31(14-16-32)22-9-11-23(12-10-22)33(35)36/h4-12,17-18H,13-16H2,1-3H3
InChIKeyBMVGSAQRZNCTNN-UHFFFAOYSA-N
XLogP5.70
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chlorophenyl)-8-methylquinolin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 2220935
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179
[2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2931335
[2-(2,4-dimethylphenyl)sulfanyl-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199722
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 108754718
[4-(4-nitrophenyl)piperazin-1-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 17375114
2-(2,5-dimethylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2911845
[2-(2,5-dimethylphenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 899152
(2,5-dimethylthiophen-3-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9273216
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 17373098) is [2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is Cc1ccc(C)c(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3cccc(C)c3n2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is BMVGSAQRZNCTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-19-7-8-20(2)25(17-19)27-18-26(24-6-4-5-21(3)28(24)30-27)29(34)32-15-13-31(14-16-32)22-9-11-23(12-10-22)33(35)36/h4-12,17-18H,13-16H2,1-3H3.
What are the key properties of [2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 480.57 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 17373098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).