tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C31H36N8O4 — CID 123656169

About tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 123656169) has the molecular formula C31H36N8O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 123656169
• Molecular Formula: C31H36N8O4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.29
• IUPAC Name: tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc3c4c(cccc4n1)CC3)c(=O)n2C
• InChI: InChI=1S/C31H36N8O4/c1-6-7-16-38-25-26(35-28(38)37-15-9-11-20(17-37)32-29(41)43-31(2,3)4)36(5)30(42)39(27(25)40)18-23-33-21-12-8-10-19-13-14-22(34-23)24(19)21/h8,10,12,20H,9,11,13-18H2,1-5H3,(H,32,41)
• InChIKey: OIWAGJWCHYHQKD-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 129.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 123656169) is tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc3c4c(cccc4n1)CC3)c(=O)n2C.

What is the InChIKey of tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is OIWAGJWCHYHQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O4/c1-6-7-16-38-25-26(35-28(38)37-15-9-11-20(17-37)32-29(41)43-31(2,3)4)36(5)30(42)39(27(25)40)18-23-33-21-12-8-10-19-13-14-22(34-23)24(19)21/h8,10,12,20H,9,11,13-18H2,1-5H3,(H,32,41).

What are the key properties of tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 584.68 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[7-but-2-ynyl-1-(5,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-ylmethyl)-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 123656169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).