N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide

C20H19N3O3 — CID 58543334

IUPACN-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H19N3O3/c24-19-17-4-2-1-3-14(17)13-18(22-19)20(25)21-15-5-7-16(8-6-15)23-9-11-26-12-10-23/h1-8,13H,9-12H2,(H,21,25)(H,22,24)
InChIKeyPRCCNAKGYJRGIM-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.62
Rot. Bonds3

About N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide

N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 58543334) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID58543334
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC NameN-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H19N3O3/c24-19-17-4-2-1-3-14(17)13-18(22-19)20(25)21-15-5-7-16(8-6-15)23-9-11-26-12-10-23/h1-8,13H,9-12H2,(H,21,25)(H,22,24)
InChIKeyPRCCNAKGYJRGIM-UHFFFAOYSA-N
XLogP2.62
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 47793364
N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 40671457
N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 99804543
N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 78803456
N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802764
N-(4-morpholin-4-ylphenyl)-5-nitro-1H-indole-2-carboxamide
CID 127051385
1-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2H-isoquinoline-3-carboxamide
CID 78813070
N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]-1H-indole-2-carboxamide
CID 30780430
N-(4-methyl-2-morpholin-4-ylpentyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 134027137
4-morpholin-4-yl-N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]benzamide
CID 67686927
N-[4-(3-oxopiperazin-1-yl)phenyl]-3H-benzo[e]indole-2-carboxamide
CID 86991457
2-bromo-N-(4-morpholin-4-ylphenyl)benzamide
CID 1181771

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide (CID 58543334) is N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide is O=C(Nc1ccc(N2CCOCC2)cc1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is PRCCNAKGYJRGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-19-17-4-2-1-3-14(17)13-18(22-19)20(25)21-15-5-7-16(8-6-15)23-9-11-26-12-10-23/h1-8,13H,9-12H2,(H,21,25)(H,22,24).
What are the key properties of N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 58543334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).