[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

C23H27N5O5 — CID 58707247

IUPAC[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3ccco3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H27N5O5/c1-25(2)10-6-16-33-22-21(28(30)31)20(17-7-3-4-8-18(17)24-22)26-11-13-27(14-12-26)23(29)19-9-5-15-32-19/h3-5,7-9,15H,6,10-14,16H2,1-2H3
InChIKeyVSALRRHGQJQQPD-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.03
Rot. Bonds8

About [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 58707247) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID58707247
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3ccco3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H27N5O5/c1-25(2)10-6-16-33-22-21(28(30)31)20(17-7-3-4-8-18(17)24-22)26-11-13-27(14-12-26)23(29)19-9-5-15-32-19/h3-5,7-9,15H,6,10-14,16H2,1-2H3
InChIKeyVSALRRHGQJQQPD-UHFFFAOYSA-N
XLogP3.03
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.03
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]-(furan-2-yl)methanone?
The IUPAC name of [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 58707247) is [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is CN(C)CCCOc1nc2ccccc2c(N2CCN(C(=O)c3ccco3)CC2)c1[N+](=O)[O-].
What is the InChIKey of [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is VSALRRHGQJQQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-25(2)10-6-16-33-22-21(28(30)31)20(17-7-3-4-8-18(17)24-22)26-11-13-27(14-12-26)23(29)19-9-5-15-32-19/h3-5,7-9,15H,6,10-14,16H2,1-2H3.
What are the key properties of [4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[2-[3-(dimethylamino)propoxy]-3-nitroquinolin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 453.50 g/mol, XLogP of 3.03, 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]-(furan-2-yl)methanone is sourced from PubChem (CID 58707247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).