1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate

C32H31N3O14 — CID 58521437

IUPAC1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@]1(c3cc4cnccc4o3)C(=O)N(COC(=O)OCC3COCO3)C(=O)C1C(=O)OCC1COCO1)C2
InChIInChI=1S/C32H31N3O14/c1-41-20-3-2-18-9-34(27(36)23(18)7-20)14-32(25-6-19-8-33-5-4-24(19)49-25)26(29(38)44-12-21-10-42-16-47-21)28(37)35(30(32)39)15-46-31(40)45-13-22-11-43-17-48-22/h2-8,21-22,26H,9-17H2,1H3/t21?,22?,26?,32-/m1/s1
InChIKeyCOBWCOBZAJHQPS-PCTYFPBPSA-N
MW681.61 g/mol
LogP1.11
Rot. Bonds11

About 1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate

1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate (PubChem CID 58521437) has the molecular formula C32H31N3O14 and a molecular weight of 681.61 g/mol. Its IUPAC name is 1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate
PubChem CID58521437
Molecular FormulaC32H31N3O14
Molecular Weight681.61 g/mol
Exact Mass681.18
IUPAC Name1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate
SMILESCOc1ccc2c(c1)C(=O)N(C[C@]1(c3cc4cnccc4o3)C(=O)N(COC(=O)OCC3COCO3)C(=O)C1C(=O)OCC1COCO1)C2
InChIInChI=1S/C32H31N3O14/c1-41-20-3-2-18-9-34(27(36)23(18)7-20)14-32(25-6-19-8-33-5-4-24(19)49-25)26(29(38)44-12-21-10-42-16-47-21)28(37)35(30(32)39)15-46-31(40)45-13-22-11-43-17-48-22/h2-8,21-22,26H,9-17H2,1H3/t21?,22?,26?,32-/m1/s1
InChIKeyCOBWCOBZAJHQPS-PCTYFPBPSA-N
XLogP1.11
TPSA191.70 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.61
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of 1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate (CID 58521437) is 1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for 1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for 1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate is COc1ccc2c(c1)C(=O)N(C[C@]1(c3cc4cnccc4o3)C(=O)N(COC(=O)OCC3COCO3)C(=O)C1C(=O)OCC1COCO1)C2.
What is the InChIKey of 1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is COBWCOBZAJHQPS-PCTYFPBPSA-N. The full InChI is InChI=1S/C32H31N3O14/c1-41-20-3-2-18-9-34(27(36)23(18)7-20)14-32(25-6-19-8-33-5-4-24(19)49-25)26(29(38)44-12-21-10-42-16-47-21)28(37)35(30(32)39)15-46-31(40)45-13-22-11-43-17-48-22/h2-8,21-22,26H,9-17H2,1H3/t21?,22?,26?,32-/m1/s1.
What are the key properties of 1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate?
1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 681.61 g/mol, XLogP of 1.11, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxolan-4-ylmethyl (4R)-1-(1,3-dioxolan-4-ylmethoxycarbonyloxymethyl)-4-furo[3,2-c]pyridin-2-yl-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 58521437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).