tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate

C31H34N4O7S — CID 146446118

About tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate (PubChem CID 146446118) has the molecular formula C31H34N4O7S and a molecular weight of 606.70 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate
• PubChem CID: 146446118
• Molecular Formula: C31H34N4O7S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.21
• IUPAC Name: tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cccc(C(=O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)c2)CC1
• InChI: InChI=1S/C31H34N4O7S/c1-31(2,3)42-30(37)34-11-9-33(10-12-34)24-6-4-5-21(15-24)29(36)26-16-22-19-35(20-23(22)18-32-26)43(38,39)25-7-8-27-28(17-25)41-14-13-40-27/h4-8,15-18H,9-14,19-20H2,1-3H3
• InChIKey: FJCBDTGZOFJFRG-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 118.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate (CID 146446118) is tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(C(=O)c3cc4c(cn3)CN(S(=O)(=O)c3ccc5c(c3)OCCO5)C4)c2)CC1.

What is the InChIKey of tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate?

The InChIKey is FJCBDTGZOFJFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O7S/c1-31(2,3)42-30(37)34-11-9-33(10-12-34)24-6-4-5-21(15-24)29(36)26-16-22-19-35(20-23(22)18-32-26)43(38,39)25-7-8-27-28(17-25)41-14-13-40-27/h4-8,15-18H,9-14,19-20H2,1-3H3.

What are the key properties of tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate has a molecular weight of 606.70 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carbonyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 146446118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).