1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide

C21H28N4O3 — CID 133436999

IUPAC1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide
SMILESCCCC(C)NC(=O)C1CCCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)C1
InChIInChI=1S/C21H28N4O3/c1-4-7-14(2)23-21(26)16-8-6-11-24(13-16)19-12-15(3)22-20-17(19)9-5-10-18(20)25(27)28/h5,9-10,12,14,16H,4,6-8,11,13H2,1-3H3,(H,23,26)
InChIKeyAIQJRTLTOBJEGJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.97
Rot. Bonds6

About 1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide

1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide (PubChem CID 133436999) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide
PubChem CID133436999
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide
SMILESCCCC(C)NC(=O)C1CCCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)C1
InChIInChI=1S/C21H28N4O3/c1-4-7-14(2)23-21(26)16-8-6-11-24(13-16)19-12-15(3)22-20-17(19)9-5-10-18(20)25(27)28/h5,9-10,12,14,16H,4,6-8,11,13H2,1-3H3,(H,23,26)
InChIKeyAIQJRTLTOBJEGJ-UHFFFAOYSA-N
XLogP3.97
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-3-yl]propanamide
CID 133437068
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064463
1-(4-fluoro-2-nitrophenyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 49431535
cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436939
methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
CID 75497619
1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058826
cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133499155
2-methyl-8-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
CID 133436763
N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine
CID 133437157
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
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 1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide?
The IUPAC name of 1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide (CID 133436999) is 1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide?
The canonical SMILES for 1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide is CCCC(C)NC(=O)C1CCCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)C1.
What is the InChIKey of 1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide?
The InChIKey is AIQJRTLTOBJEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-4-7-14(2)23-21(26)16-8-6-11-24(13-16)19-12-15(3)22-20-17(19)9-5-10-18(20)25(27)28/h5,9-10,12,14,16H,4,6-8,11,13H2,1-3H3,(H,23,26).
What are the key properties of 1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide?
1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 133436999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).