2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile

C19H23N5O2 — CID 133317089

IUPAC2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESCC(C)CCN1CCN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C19H23N5O2/c1-14(2)5-6-22-7-9-23(10-8-22)19-11-15(13-20)17-12-16(24(25)26)3-4-18(17)21-19/h3-4,11-12,14H,5-10H2,1-2H3
InChIKeyMCIKXOPWZANJBU-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.18
Rot. Bonds5

About 2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile

2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile (PubChem CID 133317089) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
PubChem CID133317089
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESCC(C)CCN1CCN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C19H23N5O2/c1-14(2)5-6-22-7-9-23(10-8-22)19-11-15(13-20)17-12-16(24(25)26)3-4-18(17)21-19/h3-4,11-12,14H,5-10H2,1-2H3
InChIKeyMCIKXOPWZANJBU-UHFFFAOYSA-N
XLogP3.18
TPSA86.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.18
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-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133486318
6-nitro-2-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-4-carbonitrile
CID 133310248
ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate
CID 133346352
2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310580
2-(2,2-dimethylmorpholin-4-yl)-6-nitroquinoline-4-carbonitrile
CID 133310884
2-(3-ethyl-4-oxoimidazolidin-1-yl)-6-nitroquinoline-4-carbonitrile
CID 133499814
1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106703
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310291
2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133454385
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133324778
2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 86806528
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133318466

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile (CID 133317089) is 2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile is CC(C)CCN1CCN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of 2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The InChIKey is MCIKXOPWZANJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-14(2)5-6-22-7-9-23(10-8-22)19-11-15(13-20)17-12-16(24(25)26)3-4-18(17)21-19/h3-4,11-12,14H,5-10H2,1-2H3.
What are the key properties of 2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile has a molecular weight of 353.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133317089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).