morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone

C18H21N5O4 — CID 51322859

IUPACmorpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
SMILESO=C(N1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C18H21N5O4/c24-18(22-9-11-27-12-10-22)21-7-5-20(6-8-21)16-1-2-17(23(25)26)15-13-19-4-3-14(15)16/h1-4,13H,5-12H2
InChIKeyGBJGZFWPWJSTEE-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.72
Rot. Bonds2

About morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone

morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone (PubChem CID 51322859) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
PubChem CID51322859
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Namemorpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
SMILESO=C(N1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
InChIInChI=1S/C18H21N5O4/c24-18(22-9-11-27-12-10-22)21-7-5-20(6-8-21)16-1-2-17(23(25)26)15-13-19-4-3-14(15)16/h1-4,13H,5-12H2
InChIKeyGBJGZFWPWJSTEE-UHFFFAOYSA-N
XLogP1.72
TPSA92.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.72
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-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone
CID 18142982
1-adamantyl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 41435100
(2S)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]propanamide
CID 41041453
2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 47048115
8-nitro-5-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]isoquinoline
CID 31618966
5-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-8-nitroisoquinoline
CID 25409887
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide
CID 17475479
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808
N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 43044619

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone?
The IUPAC name of morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone (CID 51322859) is morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone is O=C(N1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1.
What is the InChIKey of morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone?
The InChIKey is GBJGZFWPWJSTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c24-18(22-9-11-27-12-10-22)21-7-5-20(6-8-21)16-1-2-17(23(25)26)15-13-19-4-3-14(15)16/h1-4,13H,5-12H2.
What are the key properties of morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone?
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone has a molecular weight of 371.40 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 51322859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).