(2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile

C18H21N5O2 — CID 95635155

IUPAC(2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C18H21N5O2/c1-13(2)18(11-19)22-9-7-21(8-10-22)16-3-4-17(23(24)25)15-12-20-6-5-14(15)16/h3-6,12-13,18H,7-10H2,1-2H3/t18-/m1/s1
InChIKeyCQACWZSSBTVDNE-GOSISDBHSA-N
MW339.40 g/mol
LogP2.81
Rot. Bonds4

About (2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile

(2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile (PubChem CID 95635155) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile
PubChem CID95635155
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name(2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile
SMILESCC(C)[C@@H](C#N)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C18H21N5O2/c1-13(2)18(11-19)22-9-7-21(8-10-22)16-3-4-17(23(24)25)15-12-20-6-5-14(15)16/h3-6,12-13,18H,7-10H2,1-2H3/t18-/m1/s1
InChIKeyCQACWZSSBTVDNE-GOSISDBHSA-N
XLogP2.81
TPSA86.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.81
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

(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 41041453
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42931532
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline
CID 17486895
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 42012372
N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42931520
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 75450402
5-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-8-nitroisoquinoline
CID 133431478
(2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42012963

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile?
The IUPAC name of (2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile (CID 95635155) is (2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for (2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile?
The canonical SMILES for (2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile is CC(C)[C@@H](C#N)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1.
What is the InChIKey of (2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile?
The InChIKey is CQACWZSSBTVDNE-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-13(2)18(11-19)22-9-7-21(8-10-22)16-3-4-17(23(24)25)15-12-20-6-5-14(15)16/h3-6,12-13,18H,7-10H2,1-2H3/t18-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile?
(2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile has a molecular weight of 339.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 95635155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).