1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone

C21H27N5O3 — CID 42949561

IUPAC1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone
SMILESCC1CCCCN1C(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIInChI=1S/C21H27N5O3/c1-16-5-2-3-10-25(16)20(27)15-23-11-13-24(14-12-23)19-8-7-18(26(28)29)17-6-4-9-22-21(17)19/h4,6-9,16H,2-3,5,10-15H2,1H3
InChIKeyCDZDGCIWDSGNSR-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.67
Rot. Bonds4

About 1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone

1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone (PubChem CID 42949561) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone
PubChem CID42949561
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone
SMILESCC1CCCCN1C(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIInChI=1S/C21H27N5O3/c1-16-5-2-3-10-25(16)20(27)15-23-11-13-24(14-12-23)19-8-7-18(26(28)29)17-6-4-9-22-21(17)19/h4,6-9,16H,2-3,5,10-15H2,1H3
InChIKeyCDZDGCIWDSGNSR-UHFFFAOYSA-N
XLogP2.67
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.67
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

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 95157459
4-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitrobenzamide
CID 42949556
N-[(2S)-butan-2-yl]-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]acetamide
CID 25332109
5-nitro-8-piperidin-1-ylquinoline
CID 3124100
N-cyclopentyl-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]propanamide
CID 133287702
5-nitro-8-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
CID 46238560
5-nitro-8-[4-(2-nitrophenyl)piperazin-1-yl]quinoline
CID 2868370
2-[4-(2-methylphenyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 92987749
4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]phenol
CID 30746841
2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 133351714
N-butyl-1-(5-nitroquinolin-8-yl)piperidine-3-carboxamide
CID 49431600
2-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 94824147

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone (CID 42949561) is 1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone is CC1CCCCN1C(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1.
What is the InChIKey of 1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone?
The InChIKey is CDZDGCIWDSGNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-16-5-2-3-10-25(16)20(27)15-23-11-13-24(14-12-23)19-8-7-18(26(28)29)17-6-4-9-22-21(17)19/h4,6-9,16H,2-3,5,10-15H2,1H3.
What are the key properties of 1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone?
1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpiperidin-1-yl)-2-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42949561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).