(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide

C16H19N5O3 — CID 41041453

IUPAC(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(N)=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C16H19N5O3/c1-11(16(17)22)19-6-8-20(9-7-19)14-2-3-15(21(23)24)13-10-18-5-4-12(13)14/h2-5,10-11H,6-9H2,1H3,(H2,17,22)/t11-/m0/s1
InChIKeyKZTQYLGKLRMUGA-NSHDSACASA-N
MW329.36 g/mol
LogP1.14
Rot. Bonds4

About (2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide

(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide (PubChem CID 41041453) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
PubChem CID41041453
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(N)=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C16H19N5O3/c1-11(16(17)22)19-6-8-20(9-7-19)14-2-3-15(21(23)24)13-10-18-5-4-12(13)14/h2-5,10-11H,6-9H2,1H3,(H2,17,22)/t11-/m0/s1
InChIKeyKZTQYLGKLRMUGA-NSHDSACASA-N
XLogP1.14
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
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

1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
(2S)-3-methyl-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]butanenitrile
CID 95635155
N-(3-chlorophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42931520
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42931532
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 42012372
(2S)-N-(2-ethoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42012963
(2R)-N-(2-methoxy-5-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42012919
N-(5-chloro-2-methoxyphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 42931527
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline
CID 17486895
1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 41435100

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide (CID 41041453) is (2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide is C[C@@H](C(N)=O)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1.
What is the InChIKey of (2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
The InChIKey is KZTQYLGKLRMUGA-NSHDSACASA-N. The full InChI is InChI=1S/C16H19N5O3/c1-11(16(17)22)19-6-8-20(9-7-19)14-2-3-15(21(23)24)13-10-18-5-4-12(13)14/h2-5,10-11H,6-9H2,1H3,(H2,17,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide?
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide has a molecular weight of 329.36 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide is sourced from PubChem (CID 41041453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).