2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile

C17H19N5O3 — CID 133486318

IUPAC2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESC[C@@H](O)CN1CCN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C17H19N5O3/c1-12(23)11-20-4-6-21(7-5-20)17-8-13(10-18)15-9-14(22(24)25)2-3-16(15)19-17/h2-3,8-9,12,23H,4-7,11H2,1H3/t12-/m1/s1
InChIKeyLIPAYGIIGGOYEN-GFCCVEGCSA-N
MW341.37 g/mol
LogP1.52
Rot. Bonds4

About 2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile

2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile (PubChem CID 133486318) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
PubChem CID133486318
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
SMILESC[C@@H](O)CN1CCN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C17H19N5O3/c1-12(23)11-20-4-6-21(7-5-20)17-8-13(10-18)15-9-14(22(24)25)2-3-16(15)19-17/h2-3,8-9,12,23H,4-7,11H2,1H3/t12-/m1/s1
InChIKeyLIPAYGIIGGOYEN-GFCCVEGCSA-N
XLogP1.52
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-methylbutyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133317089
ethyl 2-[4-(4-cyano-6-nitroquinolin-2-yl)-1,4-diazepan-1-yl]acetate
CID 133346352
6-nitro-2-(4-pyrazin-2-ylpiperazin-1-yl)quinoline-4-carbonitrile
CID 133310248
2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310580
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133310291
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
2-[4-[hydroxy(1H-imidazol-2-yl)methyl]piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 86806528
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133324778
1-(4-cyano-6-nitroquinolin-2-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106703
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile (CID 133486318) is 2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile is C[C@@H](O)CN1CCN(c2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of 2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
The InChIKey is LIPAYGIIGGOYEN-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-12(23)11-20-4-6-21(7-5-20)17-8-13(10-18)15-9-14(22(24)25)2-3-16(15)19-17/h2-3,8-9,12,23H,4-7,11H2,1H3/t12-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile?
2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile has a molecular weight of 341.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133486318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).