tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate

C33H43N3O7S — CID 171081983

About tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 171081983) has the molecular formula C33H43N3O7S and a molecular weight of 625.79 g/mol. Its IUPAC name is tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 171081983
• Molecular Formula: C33H43N3O7S
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.28
• IUPAC Name: tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate
• SMILES: Cn1cc(-c2cc(C3CCCS3(=O)=O)ccc2OC2CC(OCC3CCN(C(=O)OC(C)(C)C)CC3)C2)c2cc[nH]c2c1=O
• InChI: InChI=1S/C33H43N3O7S/c1-33(2,3)43-32(38)36-13-10-21(11-14-36)20-41-23-17-24(18-23)42-28-8-7-22(29-6-5-15-44(29,39)40)16-26(28)27-19-35(4)31(37)30-25(27)9-12-34-30/h7-9,12,16,19,21,23-24,29,34H,5-6,10-11,13-15,17-18,20H2,1-4H3
• InChIKey: XVUDWFBITHXGKP-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 119.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate (CID 171081983) is tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate is Cn1cc(-c2cc(C3CCCS3(=O)=O)ccc2OC2CC(OCC3CCN(C(=O)OC(C)(C)C)CC3)C2)c2cc[nH]c2c1=O.

What is the InChIKey of tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is XVUDWFBITHXGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O7S/c1-33(2,3)43-32(38)36-13-10-21(11-14-36)20-41-23-17-24(18-23)42-28-8-7-22(29-6-5-15-44(29,39)40)16-26(28)27-19-35(4)31(37)30-25(27)9-12-34-30/h7-9,12,16,19,21,23-24,29,34H,5-6,10-11,13-15,17-18,20H2,1-4H3.

What are the key properties of tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate?

tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 625.79 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[4-(1,1-dioxothiolan-2-yl)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]cyclobutyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 171081983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).