tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C30H38N6O4S — CID 66753328

About tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753328) has the molecular formula C30H38N6O4S and a molecular weight of 578.74 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66753328
• Molecular Formula: C30H38N6O4S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.27
• IUPAC Name: tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1csc3ccccc13)c(=O)n2C
• InChI: InChI=1S/C30H38N6O4S/c1-19(2)13-15-35-24-25(32-27(35)34-14-9-10-21(17-34)31-28(38)40-30(3,4)5)33(6)29(39)36(26(24)37)16-20-18-41-23-12-8-7-11-22(20)23/h7-8,11-13,18,21H,9-10,14-17H2,1-6H3,(H,31,38)
• InChIKey: YGTIPELGJHFPHX-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 103.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66753328) is tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1csc3ccccc13)c(=O)n2C.

What is the InChIKey of tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is YGTIPELGJHFPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4S/c1-19(2)13-15-35-24-25(32-27(35)34-14-9-10-21(17-34)31-28(38)40-30(3,4)5)33(6)29(39)36(26(24)37)16-20-18-41-23-12-8-7-11-22(20)23/h7-8,11-13,18,21H,9-10,14-17H2,1-6H3,(H,31,38).

What are the key properties of tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 578.74 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[1-(1-benzothiophen-3-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).