(3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone

C22H22N4O5 — CID 55828090

IUPAC(3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc4ncccc4c3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C22H22N4O5/c1-30-16-12-15(13-17(14-16)31-2)22(27)25-10-8-24(9-11-25)20-6-5-19-18(4-3-7-23-19)21(20)26(28)29/h3-7,12-14H,8-11H2,1-2H3
InChIKeyDOUBSXCVFZBDDO-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.12
Rot. Bonds5

About (3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone

(3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone (PubChem CID 55828090) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone
PubChem CID55828090
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name(3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(c3ccc4ncccc4c3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C22H22N4O5/c1-30-16-12-15(13-17(14-16)31-2)22(27)25-10-8-24(9-11-25)20-6-5-19-18(4-3-7-23-19)21(20)26(28)29/h3-7,12-14H,8-11H2,1-2H3
InChIKeyDOUBSXCVFZBDDO-UHFFFAOYSA-N
XLogP3.12
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
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

(2,5-dimethylfuran-3-yl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone
CID 47054757
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756
(3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
CID 31662357
5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772561
5-nitro-6-(4-phenylpiperidin-1-yl)quinoline
CID 71892028
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
[4-(2,4-difluorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113079869
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
(3,4-dichlorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
CID 2866417
5-nitro-6-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]quinoline
CID 55832458
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone (CID 55828090) is (3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone is COc1cc(OC)cc(C(=O)N2CCN(c3ccc4ncccc4c3[N+](=O)[O-])CC2)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone?
The InChIKey is DOUBSXCVFZBDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-30-16-12-15(13-17(14-16)31-2)22(27)25-10-8-24(9-11-25)20-6-5-19-18(4-3-7-23-19)21(20)26(28)29/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of (3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone?
(3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone has a molecular weight of 422.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 55828090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).