ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate

C23H23N3O4 — CID 46360319

IUPACethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cnc(N3CCOCC3)c3ccccc23)c1
InChIInChI=1S/C23H23N3O4/c1-2-30-23(28)16-6-5-7-17(14-16)25-22(27)20-15-24-21(26-10-12-29-13-11-26)19-9-4-3-8-18(19)20/h3-9,14-15H,2,10-13H2,1H3,(H,25,27)
InChIKeyQDHWPTSYOZJBDA-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.50
Rot. Bonds5

About ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate

ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate (PubChem CID 46360319) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate
PubChem CID46360319
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Nameethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2cnc(N3CCOCC3)c3ccccc23)c1
InChIInChI=1S/C23H23N3O4/c1-2-30-23(28)16-6-5-7-17(14-16)25-22(27)20-15-24-21(26-10-12-29-13-11-26)19-9-4-3-8-18(19)20/h3-9,14-15H,2,10-13H2,1H3,(H,25,27)
InChIKeyQDHWPTSYOZJBDA-UHFFFAOYSA-N
XLogP3.50
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxyphenyl)-1-morpholin-4-ylisoquinoline-4-carboxamide
CID 46360297
N-(2-methylphenyl)-1-morpholin-4-ylisoquinoline-4-carboxamide
CID 46360327
N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360419
N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 122174520
ethyl 3-[(4-morpholin-4-ylphenyl)carbamoyl]-4-phenylbenzoate
CID 90833267
ethyl 4-morpholin-4-ylphthalazine-1-carboxylate
CID 42878220
diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate
CID 1190175
N-ethyl-N-(3-methylphenyl)-1-morpholin-4-ylisoquinoline-4-carboxamide
CID 46360307
morpholin-4-yl-(1-morpholin-4-ylisoquinolin-4-yl)methanone
CID 46360302
1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid
CID 106766993
2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid
CID 2811007
ethyl 3-(furan-3-carbonylamino)benzoate
CID 34142354

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate?
The IUPAC name of ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate (CID 46360319) is ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2cnc(N3CCOCC3)c3ccccc23)c1.
What is the InChIKey of ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate?
The InChIKey is QDHWPTSYOZJBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-2-30-23(28)16-6-5-7-17(14-16)25-22(27)20-15-24-21(26-10-12-29-13-11-26)19-9-4-3-8-18(19)20/h3-9,14-15H,2,10-13H2,1H3,(H,25,27).
What are the key properties of ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate?
ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate has a molecular weight of 405.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate is sourced from PubChem (CID 46360319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).