1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone

C23H31N5O3 — CID 133437305

IUPAC1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone
SMILESCCN1CCN(C(=O)CC2CCN(c3cc(C)nc4c([N+](=O)[O-])cccc34)CC2)CC1
InChIInChI=1S/C23H31N5O3/c1-3-25-11-13-27(14-12-25)22(29)16-18-7-9-26(10-8-18)21-15-17(2)24-23-19(21)5-4-6-20(23)28(30)31/h4-6,15,18H,3,7-14,16H2,1-2H3
InChIKeyGFNKQTMVJLBAPX-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.22
Rot. Bonds5

About 1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone

1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone (PubChem CID 133437305) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone
PubChem CID133437305
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone
SMILESCCN1CCN(C(=O)CC2CCN(c3cc(C)nc4c([N+](=O)[O-])cccc34)CC2)CC1
InChIInChI=1S/C23H31N5O3/c1-3-25-11-13-27(14-12-25)22(29)16-18-7-9-26(10-8-18)21-15-17(2)24-23-19(21)5-4-6-20(23)28(30)31/h4-6,15,18H,3,7-14,16H2,1-2H3
InChIKeyGFNKQTMVJLBAPX-UHFFFAOYSA-N
XLogP3.22
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone (CID 133437305) is 1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone is CCN1CCN(C(=O)CC2CCN(c3cc(C)nc4c([N+](=O)[O-])cccc34)CC2)CC1.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone?
The InChIKey is GFNKQTMVJLBAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-3-25-11-13-27(14-12-25)22(29)16-18-7-9-26(10-8-18)21-15-17(2)24-23-19(21)5-4-6-20(23)28(30)31/h4-6,15,18H,3,7-14,16H2,1-2H3.
What are the key properties of 1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone?
1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone has a molecular weight of 425.53 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone is sourced from PubChem (CID 133437305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).