[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

C23H27N5O4S — CID 10116063

IUPAC[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H27N5O4S/c1-25(2)10-6-15-32-22-21(28(30)31)20(17-7-3-4-8-18(17)24-22)26-11-13-27(14-12-26)23(29)19-9-5-16-33-19/h3-5,7-9,16H,6,10-15H2,1-2H3
InChIKeyQLEFKKPMLGKVBG-UHFFFAOYSA-N
MW469.57 g/mol
LogP3.50
Rot. Bonds8

About [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 10116063) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID10116063
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H27N5O4S/c1-25(2)10-6-15-32-22-21(28(30)31)20(17-7-3-4-8-18(17)24-22)26-11-13-27(14-12-26)23(29)19-9-5-16-33-19/h3-5,7-9,16H,6,10-15H2,1-2H3
InChIKeyQLEFKKPMLGKVBG-UHFFFAOYSA-N
XLogP3.50
TPSA92.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 10116063) is [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is CN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3cccs3)CC2)c1[N+](=O)[O-].
What is the InChIKey of [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is QLEFKKPMLGKVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-25(2)10-6-15-32-22-21(28(30)31)20(17-7-3-4-8-18(17)24-22)26-11-13-27(14-12-26)23(29)19-9-5-16-33-19/h3-5,7-9,16H,6,10-15H2,1-2H3.
What are the key properties of [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 469.57 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 10116063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).