dipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate

C24H31NO9 — CID 134850769

IUPACdipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate
SMILESCON1C(=O)c2ccc(C)cc2C(C(=O)OC(C)C)(C(C(=O)OC(C)C)C(=O)OC(C)C)C1=O
InChIInChI=1S/C24H31NO9/c1-12(2)32-20(27)18(21(28)33-13(3)4)24(23(30)34-14(5)6)17-11-15(7)9-10-16(17)19(26)25(31-8)22(24)29/h9-14,18H,1-8H3
InChIKeyMZBCEDXTDGNULZ-UHFFFAOYSA-N
MW477.51 g/mol
LogP2.25
Rot. Bonds8

About dipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate

dipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate (PubChem CID 134850769) has the molecular formula C24H31NO9 and a molecular weight of 477.51 g/mol. Its IUPAC name is dipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate
PubChem CID134850769
Molecular FormulaC24H31NO9
Molecular Weight477.51 g/mol
Exact Mass477.20
IUPAC Namedipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate
SMILESCON1C(=O)c2ccc(C)cc2C(C(=O)OC(C)C)(C(C(=O)OC(C)C)C(=O)OC(C)C)C1=O
InChIInChI=1S/C24H31NO9/c1-12(2)32-20(27)18(21(28)33-13(3)4)24(23(30)34-14(5)6)17-11-15(7)9-10-16(17)19(26)25(31-8)22(24)29/h9-14,18H,1-8H3
InChIKeyMZBCEDXTDGNULZ-UHFFFAOYSA-N
XLogP2.25
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.25
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-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate?
The IUPAC name of dipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate (CID 134850769) is dipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate.
What is the SMILES notation for dipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate?
The canonical SMILES for dipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate is CON1C(=O)c2ccc(C)cc2C(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-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate?
The InChIKey is MZBCEDXTDGNULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO9/c1-12(2)32-20(27)18(21(28)33-13(3)4)24(23(30)34-14(5)6)17-11-15(7)9-10-16(17)19(26)25(31-8)22(24)29/h9-14,18H,1-8H3.
What are the key properties of dipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate?
dipropan-2-yl 2-(2-methoxy-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate has a molecular weight of 477.51 g/mol, XLogP of 2.25, 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-6-methyl-1,3-dioxo-4-propan-2-yloxycarbonylisoquinolin-4-yl)propanedioate is sourced from PubChem (CID 134850769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).