methyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate

C19H17NO6 — CID 67984682

IUPACmethyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(OCc2ccccc2)C(=O)c2cc(OC)ccc21
InChIInChI=1S/C19H17NO6/c1-24-13-8-9-14-15(10-13)17(21)20(18(22)16(14)19(23)25-2)26-11-12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3
InChIKeyCVWXPWACAIIJBY-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.07
Rot. Bonds5

About methyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate

methyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate (PubChem CID 67984682) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is methyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate
PubChem CID67984682
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Namemethyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(OCc2ccccc2)C(=O)c2cc(OC)ccc21
InChIInChI=1S/C19H17NO6/c1-24-13-8-9-14-15(10-13)17(21)20(18(22)16(14)19(23)25-2)26-11-12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3
InChIKeyCVWXPWACAIIJBY-UHFFFAOYSA-N
XLogP2.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3,4-bis(4-methoxyphenyl)-1-phenylmethoxypyrrole-2,5-dione
CID 141397576
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
methyl 1,3-dioxo-2-propyl-4H-isoquinoline-4-carboxylate
CID 10400424
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
methyl 6,13-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2-carboxylate
CID 83985276
(3aS,10bS)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67168093
(3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67166882
N-(4-methoxy-2-methylphenyl)-2-methyl-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 134090589
benzyl (10R,15S)-4-methoxy-10,16-dimethyl-12,17-dioxo-8-oxa-11,16-diazatricyclo[16.3.1.02,7]docosa-1(22),2(7),3,5,18,20-hexaene-15-carboxylate
CID 140666851
5-methoxy-1-(2-phenylethyl)indole-2,3-dione
CID 61355458
O-(1,3-dioxo-2-phenylmethoxybenzo[de]isoquinolin-5-yl) N,N-dimethylcarbamothioate
CID 22624060
(3R,4R)-2-[(2R)-2-aminocyclohexyl]-3-(2,4-dimethoxyphenyl)-1-oxo-N-phenylmethoxy-3,4-dihydroisoquinoline-4-carboxamide
CID 137389819

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate (CID 67984682) is methyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate is COC(=O)C1C(=O)N(OCc2ccccc2)C(=O)c2cc(OC)ccc21.
What is the InChIKey of methyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate?
The InChIKey is CVWXPWACAIIJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-24-13-8-9-14-15(10-13)17(21)20(18(22)16(14)19(23)25-2)26-11-12-6-4-3-5-7-12/h3-10,16H,11H2,1-2H3.
What are the key properties of methyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate?
methyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate has a molecular weight of 355.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-1,3-dioxo-2-phenylmethoxy-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 67984682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).