tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C32H38N6O5 — CID 66754305

About tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66754305) has the molecular formula C32H38N6O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66754305
• Molecular Formula: C32H38N6O5
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.29
• IUPAC Name: tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-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(Cc1cc3ccccc3cc1OC)c(=O)n2C
• InChI: InChI=1S/C32H38N6O5/c1-7-8-16-37-26-27(34-29(37)36-15-11-14-24(20-36)33-30(40)43-32(2,3)4)35(5)31(41)38(28(26)39)19-23-17-21-12-9-10-13-22(21)18-25(23)42-6/h9-10,12-13,17-18,24H,11,14-16,19-20H2,1-6H3,(H,33,40)
• InChIKey: GYKIWRBTPQRTIF-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 112.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66754305) is tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-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-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-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(Cc1cc3ccccc3cc1OC)c(=O)n2C.

What is the InChIKey of tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is GYKIWRBTPQRTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O5/c1-7-8-16-37-26-27(34-29(37)36-15-11-14-24(20-36)33-30(40)43-32(2,3)4)35(5)31(41)38(28(26)39)19-23-17-21-12-9-10-13-22(21)18-25(23)42-6/h9-10,12-13,17-18,24H,11,14-16,19-20H2,1-6H3,(H,33,40).

What are the key properties of tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 586.69 g/mol, XLogP of 3.62, 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-[7-but-2-ynyl-1-[(3-methoxynaphthalen-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66754305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).