[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

C24H25N3O6 — CID 46810430

IUPAC[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCCN(c2ccc(C(=O)OCC(=O)c3ccc4c(c3)CCC(=O)N4)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H25N3O6/c1-15-3-2-10-26(13-15)20-8-5-18(12-21(20)27(31)32)24(30)33-14-22(28)17-4-7-19-16(11-17)6-9-23(29)25-19/h4-5,7-8,11-12,15H,2-3,6,9-10,13-14H2,1H3,(H,25,29)
InChIKeyOTYXALJDNITWJW-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.76
Rot. Bonds6

About [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 46810430) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID46810430
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CCCN(c2ccc(C(=O)OCC(=O)c3ccc4c(c3)CCC(=O)N4)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H25N3O6/c1-15-3-2-10-26(13-15)20-8-5-18(12-21(20)27(31)32)24(30)33-14-22(28)17-4-7-19-16(11-17)6-9-23(29)25-19/h4-5,7-8,11-12,15H,2-3,6,9-10,13-14H2,1H3,(H,25,29)
InChIKeyOTYXALJDNITWJW-UHFFFAOYSA-N
XLogP3.76
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
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-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23849064
[2-(1-adamantyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3281012
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854262
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483775
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 11914789
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854291
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4842219
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (CID 46810430) is [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is CC1CCCN(c2ccc(C(=O)OCC(=O)c3ccc4c(c3)CCC(=O)N4)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is OTYXALJDNITWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-15-3-2-10-26(13-15)20-8-5-18(12-21(20)27(31)32)24(30)33-14-22(28)17-4-7-19-16(11-17)6-9-23(29)25-19/h4-5,7-8,11-12,15H,2-3,6,9-10,13-14H2,1H3,(H,25,29).
What are the key properties of [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 451.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 46810430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).