N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide

C18H22N4O3 — CID 96567403

IUPACN-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide
SMILESCCCC(=O)N[C@H]1CCCN(c2ccc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C18H22N4O3/c1-2-4-18(23)19-14-5-3-10-21(12-14)17-9-6-13-11-15(22(24)25)7-8-16(13)20-17/h6-9,11,14H,2-5,10,12H2,1H3,(H,19,23)/t14-/m0/s1
InChIKeyWWXQGPZDOWLCES-AWEZNQCLSA-N
MW342.40 g/mol
LogP3.03
Rot. Bonds5

About N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide

N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide (PubChem CID 96567403) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide.

Molecular Properties

Compound NameN-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide
PubChem CID96567403
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide
SMILESCCCC(=O)N[C@H]1CCCN(c2ccc3cc([N+](=O)[O-])ccc3n2)C1
InChIInChI=1S/C18H22N4O3/c1-2-4-18(23)19-14-5-3-10-21(12-14)17-9-6-13-11-15(22(24)25)7-8-16(13)20-17/h6-9,11,14H,2-5,10,12H2,1H3,(H,19,23)/t14-/m0/s1
InChIKeyWWXQGPZDOWLCES-AWEZNQCLSA-N
XLogP3.03
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.03
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

N-methyl-1-(6-nitroquinolin-2-yl)piperidin-3-amine
CID 62545842
1-(6-nitroquinolin-2-yl)piperidine-3-carboxylic acid
CID 120964801
(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-ol
CID 107225336
N-methyl-1-(6-nitroquinolin-2-yl)pyrrolidin-3-amine
CID 115300813
N-cyclopentyl-2-[4-(6-nitroquinolin-2-yl)piperazin-1-yl]propanamide
CID 133287688
1-(6-nitroquinolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133331698
2-(azetidin-1-yl)-6-nitroquinoline
CID 121008923
2-[1-(6-nitroquinolin-2-yl)piperidin-3-yl]oxyethanol
CID 133315162
methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid
CID 69058174
N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide
CID 71865376
N-[(3R)-1-[3-(hydroxymethyl)quinolin-2-yl]piperidin-3-yl]butanamide
CID 96567399
1-(6-nitroquinolin-2-yl)azetidin-3-ol
CID 63282678

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide?
The IUPAC name of N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide (CID 96567403) is N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide.
What is the SMILES notation for N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide?
The canonical SMILES for N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide is CCCC(=O)N[C@H]1CCCN(c2ccc3cc([N+](=O)[O-])ccc3n2)C1.
What is the InChIKey of N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide?
The InChIKey is WWXQGPZDOWLCES-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-4-18(23)19-14-5-3-10-21(12-14)17-9-6-13-11-15(22(24)25)7-8-16(13)20-17/h6-9,11,14H,2-5,10,12H2,1H3,(H,19,23)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide?
N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide has a molecular weight of 342.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(6-nitroquinolin-2-yl)piperidin-3-yl]butanamide is sourced from PubChem (CID 96567403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).