1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide

C18H18N4O5 — CID 134490742

IUPAC1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide
SMILESN#CCC(=O)N1CCOC[C@@H]1COc1nccc2cc(C(N)=O)c(O)cc12
InChIInChI=1S/C18H18N4O5/c19-3-1-16(24)22-5-6-26-9-12(22)10-27-18-13-8-15(23)14(17(20)25)7-11(13)2-4-21-18/h2,4,7-8,12,23H,1,5-6,9-10H2,(H2,20,25)/t12-/m1/s1
InChIKeyIREYWDBTHQHAMB-GFCCVEGCSA-N
MW370.37 g/mol
LogP0.56
Rot. Bonds5

About 1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide

1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide (PubChem CID 134490742) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide
PubChem CID134490742
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide
SMILESN#CCC(=O)N1CCOC[C@@H]1COc1nccc2cc(C(N)=O)c(O)cc12
InChIInChI=1S/C18H18N4O5/c19-3-1-16(24)22-5-6-26-9-12(22)10-27-18-13-8-15(23)14(17(20)25)7-11(13)2-4-21-18/h2,4,7-8,12,23H,1,5-6,9-10H2,(H2,20,25)/t12-/m1/s1
InChIKeyIREYWDBTHQHAMB-GFCCVEGCSA-N
XLogP0.56
TPSA138.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide with MolForge

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Related Compounds

(3S)-3-[(4-cyano-3-pyridinyl)oxymethyl]morpholine-4-carboxylic acid
CID 166773309
1-[[(3S)-oxolan-3-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 125495422
1-[3-[(3-hydroxy-2-methylphenoxy)methyl]morpholin-4-yl]propan-1-one
CID 90437692
7-(oxetan-3-yloxy)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 166972503
1-[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]sulfonyl-7-methoxyisoquinoline-6-carboxamide
CID 142580685
(2S)-2-[(7-ethenylisoquinolin-1-yl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 91321294
7-methoxy-1-[[(2S,4S)-4-(oxetan-3-yl)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
CID 118414738
1-[3-(methoxymethyl)morpholin-4-yl]-2-pyridin-2-ylethanone
CID 112537732
3-[(5aR,8aR)-2,3,5,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]oxazepin-1-yl]-3-oxopropanenitrile
CID 129496869
[2-(2-hydroxyethyl)-3-pyridinyl]-[(3S)-3-[(3-hydroxy-2-methylphenoxy)methyl]morpholin-4-yl]methanone
CID 167530878
[1-(oxolan-3-ylmethoxy)isoquinolin-6-yl]carbamic acid
CID 146586192
2-[3-[(2-formyl-3-hydroxyphenoxy)methyl]morpholine-4-carbonyl]-6-hydroxybenzaldehyde
CID 146464572

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide (CID 134490742) is 1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide is N#CCC(=O)N1CCOC[C@@H]1COc1nccc2cc(C(N)=O)c(O)cc12.
What is the InChIKey of 1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide?
The InChIKey is IREYWDBTHQHAMB-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N4O5/c19-3-1-16(24)22-5-6-26-9-12(22)10-27-18-13-8-15(23)14(17(20)25)7-11(13)2-4-21-18/h2,4,7-8,12,23H,1,5-6,9-10H2,(H2,20,25)/t12-/m1/s1.
What are the key properties of 1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide?
1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide has a molecular weight of 370.37 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-4-(2-cyanoacetyl)morpholin-3-yl]methoxy]-7-hydroxyisoquinoline-6-carboxamide is sourced from PubChem (CID 134490742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).