dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate

C23H29NO9 — CID 134850902

IUPACdipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate
SMILESCON1C(=O)c2ccccc2C(C(=O)OC(C)C)(C(C(=O)OC(C)C)C(=O)OC(C)C)C1=O
InChIInChI=1S/C23H29NO9/c1-12(2)31-19(26)17(20(27)32-13(3)4)23(22(29)33-14(5)6)16-11-9-8-10-15(16)18(25)24(30-7)21(23)28/h8-14,17H,1-7H3
InChIKeyGRDJXHLSUWKHDH-UHFFFAOYSA-N
MW463.48 g/mol
LogP1.94
Rot. Bonds8

About dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate

dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate (PubChem CID 134850902) has the molecular formula C23H29NO9 and a molecular weight of 463.48 g/mol. Its IUPAC name is dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate
PubChem CID134850902
Molecular FormulaC23H29NO9
Molecular Weight463.48 g/mol
Exact Mass463.18
IUPAC Namedipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate
SMILESCON1C(=O)c2ccccc2C(C(=O)OC(C)C)(C(C(=O)OC(C)C)C(=O)OC(C)C)C1=O
InChIInChI=1S/C23H29NO9/c1-12(2)31-19(26)17(20(27)32-13(3)4)23(22(29)33-14(5)6)16-11-9-8-10-15(16)18(25)24(30-7)21(23)28/h8-14,17H,1-7H3
InChIKeyGRDJXHLSUWKHDH-UHFFFAOYSA-N
XLogP1.94
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate with MolForge

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Launch Full Analysis

Related Compounds

2-Hydroxy-4-methoxycarbonylisoquinoline-1,3(2H,4H)-dione
CID 51355456
Diethyl 2-(4-ethoxycarbonyl-6-fluoro-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850772
Methyl 2-(cyanomethyl)-6-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxoisoquinoline-4-carboxylate
CID 10091769
Ethyl 4-methyl-1,3-dioxoisoquinoline-4-carboxylate
CID 123288503
Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850266
Diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850405
Diethyl 2-(6-bromo-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850575
Diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxobenzo[g]isoquinolin-4-yl)propanedioate
CID 134850576
Diethyl 2-(4-ethoxycarbonyl-2-methoxy-7-methyl-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850577
Diethyl 2-(6-chloro-4-ethoxycarbonyl-2-methoxy-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850767
Diethyl 2-(4-ethoxycarbonyl-2-methoxy-1,3-dioxo-6-phenylisoquinolin-4-yl)propanedioate
CID 134850768
Dipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate
CID 134850769

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate?
The IUPAC name of dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate (CID 134850902) is dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate is CON1C(=O)c2ccccc2C(C(=O)OC(C)C)(C(C(=O)OC(C)C)C(=O)OC(C)C)C1=O.
What is the InChIKey of dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate?
The InChIKey is GRDJXHLSUWKHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO9/c1-12(2)31-19(26)17(20(27)32-13(3)4)23(22(29)33-14(5)6)16-11-9-8-10-15(16)18(25)24(30-7)21(23)28/h8-14,17H,1-7H3.
What are the key properties of dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate?
dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate has a molecular weight of 463.48 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-(2-methoxy-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate is sourced from PubChem (CID 134850902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).