(3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone

C22H22N4O5 — CID 31662357

IUPAC(3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)cc1OC
InChIInChI=1S/C22H22N4O5/c1-30-19-8-5-15(14-20(19)31-2)22(27)25-12-10-24(11-13-25)18-7-6-17(26(28)29)16-4-3-9-23-21(16)18/h3-9,14H,10-13H2,1-2H3
InChIKeyHDYFQWRKSPKJET-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.12
Rot. Bonds5

About (3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone (PubChem CID 31662357) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
PubChem CID31662357
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name(3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)cc1OC
InChIInChI=1S/C22H22N4O5/c1-30-19-8-5-15(14-20(19)31-2)22(27)25-12-10-24(11-13-25)18-7-6-17(26(28)29)16-4-3-9-23-21(16)18/h3-9,14H,10-13H2,1-2H3
InChIKeyHDYFQWRKSPKJET-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

(3,4-dichlorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
CID 2866417
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
CID 46238560
5-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-nitrobenzaldehyde
CID 13236301
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217
5-nitro-8-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 2868370
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
5-nitro-8-piperidin-1-ylquinoline
CID 3124100
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]phenol
CID 30746841
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
(3,5-dimethoxyphenyl)-[4-(5-nitroquinolin-6-yl)piperazin-1-yl]methanone
CID 55828090

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone (CID 31662357) is (3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone?
The InChIKey is HDYFQWRKSPKJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-30-19-8-5-15(14-20(19)31-2)22(27)25-12-10-24(11-13-25)18-7-6-17(26(28)29)16-4-3-9-23-21(16)18/h3-9,14H,10-13H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-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 (3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 31662357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).