methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate

C17H19N3O4 — CID 75497619

IUPACmethyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)CC1
InChIInChI=1S/C17H19N3O4/c1-11-10-15(19-8-6-12(7-9-19)17(21)24-2)13-4-3-5-14(20(22)23)16(13)18-11/h3-5,10,12H,6-9H2,1-2H3
InChIKeyPTNTVBBWZHLSDD-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.84
Rot. Bonds3

About methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate

methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate (PubChem CID 75497619) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
PubChem CID75497619
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namemethyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)CC1
InChIInChI=1S/C17H19N3O4/c1-11-10-15(19-8-6-12(7-9-19)17(21)24-2)13-4-3-5-14(20(22)23)16(13)18-11/h3-5,10,12H,6-9H2,1-2H3
InChIKeyPTNTVBBWZHLSDD-UHFFFAOYSA-N
XLogP2.84
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.84
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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Related Compounds

(4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone
CID 133436464
N-(2-methoxyphenyl)-1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxamide
CID 133436640
2-methyl-8-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
CID 133436763
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064463
cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436939
cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133499155
N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine
CID 133437157
2-methyl-8-nitro-4-(4-pyrazol-1-ylpiperidin-1-yl)quinoline
CID 133436964
N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]propane-1-sulfonamide
CID 133436623
1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
CID 133437095
1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058826
N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide
CID 133437306

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate (CID 75497619) is methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)CC1.
What is the InChIKey of methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate?
The InChIKey is PTNTVBBWZHLSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-11-10-15(19-8-6-12(7-9-19)17(21)24-2)13-4-3-5-14(20(22)23)16(13)18-11/h3-5,10,12H,6-9H2,1-2H3.
What are the key properties of methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate?
methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 75497619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).