morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone

C19H22N4O4 — CID 18142982

IUPACmorpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone
SMILESO=C(C1CCCN(c2ccc([N+](=O)[O-])c3cnccc23)C1)N1CCOCC1
InChIInChI=1S/C19H22N4O4/c24-19(21-8-10-27-11-9-21)14-2-1-7-22(13-14)17-3-4-18(23(25)26)16-12-20-6-5-15(16)17/h3-6,12,14H,1-2,7-11,13H2
InChIKeyLMQNAARQIXUOQP-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.22
Rot. Bonds3

About morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone

morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone (PubChem CID 18142982) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone
PubChem CID18142982
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Namemorpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone
SMILESO=C(C1CCCN(c2ccc([N+](=O)[O-])c3cnccc23)C1)N1CCOCC1
InChIInChI=1S/C19H22N4O4/c24-19(21-8-10-27-11-9-21)14-2-1-7-22(13-14)17-3-4-18(23(25)26)16-12-20-6-5-15(16)17/h3-6,12,14H,1-2,7-11,13H2
InChIKeyLMQNAARQIXUOQP-UHFFFAOYSA-N
XLogP2.22
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.22
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

morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
5-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]-8-nitroisoquinoline
CID 95271648
1-(8-nitroisoquinolin-5-yl)-N-phenylpiperidine-3-carboxamide
CID 42926429
[1-(4-chloro-2-nitrophenyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 134051230
morpholin-4-yl-[(3R)-1-(3-nitro-2-pyridinyl)piperidin-3-yl]methanone
CID 51532486
1-(5-nitroisoquinolin-8-yl)pyrrolidine-3-carboxylic acid
CID 103140345
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine
CID 99714310
4-[[1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine
CID 91661522
4-methyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 103896218
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
4-tert-butyl-1-(8-nitroisoquinolin-5-yl)piperidin-3-ol
CID 75450402

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone?
The IUPAC name of morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone (CID 18142982) is morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone?
The canonical SMILES for morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone is O=C(C1CCCN(c2ccc([N+](=O)[O-])c3cnccc23)C1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone?
The InChIKey is LMQNAARQIXUOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c24-19(21-8-10-27-11-9-21)14-2-1-7-22(13-14)17-3-4-18(23(25)26)16-12-20-6-5-15(16)17/h3-6,12,14H,1-2,7-11,13H2.
What are the key properties of morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone?
morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone has a molecular weight of 370.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[1-(8-nitroisoquinolin-5-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 18142982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).