tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate

C36H39N7O4 — CID 66753745

About tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753745) has the molecular formula C36H39N7O4 and a molecular weight of 633.75 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66753745
• Molecular Formula: C36H39N7O4
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.31
• IUPAC Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(-c3ccccc3)cc3ccccc13)c(=O)n2C
• InChI: InChI=1S/C36H39N7O4/c1-6-7-20-42-30-31(39-33(42)41-19-13-17-26(22-41)37-34(45)47-36(2,3)4)40(5)35(46)43(32(30)44)23-29-27-18-12-11-16-25(27)21-28(38-29)24-14-9-8-10-15-24/h8-12,14-16,18,21,26H,13,17,19-20,22-23H2,1-5H3,(H,37,45)/t26-/m1/s1
• InChIKey: MOILAUCKDPSUKH-AREMUKBSSA-N
• XLogP: 4.68
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	4.68
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-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate (CID 66753745) is tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(-c3ccccc3)cc3ccccc13)c(=O)n2C.

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

The InChIKey is MOILAUCKDPSUKH-AREMUKBSSA-N. The full InChI is InChI=1S/C36H39N7O4/c1-6-7-20-42-30-31(39-33(42)41-19-13-17-26(22-41)37-34(45)47-36(2,3)4)40(5)35(46)43(32(30)44)23-29-27-18-12-11-16-25(27)21-28(38-29)24-14-9-8-10-15-24/h8-12,14-16,18,21,26H,13,17,19-20,22-23H2,1-5H3,(H,37,45)/t26-/m1/s1.

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

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 633.75 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-2,6-dioxo-1-[(3-phenylisoquinolin-1-yl)methyl]purin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).