N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide

C20H18N4O4 — CID 17475479

IUPACN-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCOCC2)c2ccncc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N4O4/c25-20(14-1-3-15(4-2-14)24(26)27)22-18-5-6-19(23-9-11-28-12-10-23)16-7-8-21-13-17(16)18/h1-8,13H,9-12H2,(H,22,25)
InChIKeyZIJBMUOTWPAOKQ-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.23
Rot. Bonds4

About N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide

N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide (PubChem CID 17475479) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide
PubChem CID17475479
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC NameN-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCOCC2)c2ccncc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N4O4/c25-20(14-1-3-15(4-2-14)24(26)27)22-18-5-6-19(23-9-11-28-12-10-23)16-7-8-21-13-17(16)18/h1-8,13H,9-12H2,(H,22,25)
InChIKeyZIJBMUOTWPAOKQ-UHFFFAOYSA-N
XLogP3.23
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.23
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

N-(2-morpholin-4-yl-4-nitrophenyl)-4-nitrobenzamide
CID 17220893
4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220839
N-(4-morpholin-4-yl-3-nitrophenyl)-4-nitrobenzamide
CID 17127125
4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 17472994
4-methoxy-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220849
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
N-[4-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 71910931
N-(2-chloro-4-nitrophenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 7339768
N-(2-morpholin-4-yl-4-nitrophenyl)-4-propan-2-yloxybenzamide
CID 17220867
3-chloro-4-methyl-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220829
4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide
CID 17220891
N-[2-[(4-chlorobenzoyl)amino]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55750229

Frequently Asked Questions

What is the IUPAC name of N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide?
The IUPAC name of N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide (CID 17475479) is N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide?
The canonical SMILES for N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide is O=C(Nc1ccc(N2CCOCC2)c2ccncc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide?
The InChIKey is ZIJBMUOTWPAOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c25-20(14-1-3-15(4-2-14)24(26)27)22-18-5-6-19(23-9-11-28-12-10-23)16-7-8-21-13-17(16)18/h1-8,13H,9-12H2,(H,22,25).
What are the key properties of N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide?
N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide has a molecular weight of 378.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-morpholin-4-ylisoquinolin-8-yl)-4-nitrobenzamide is sourced from PubChem (CID 17475479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).