tert-butyl N-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate

C29H35N7O4 — CID 69055908

About tert-butyl N-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate

tert-butyl N-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate (PubChem CID 69055908) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate
• PubChem CID: 69055908
• Molecular Formula: C29H35N7O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: tert-butyl N-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate
• SMILES: CC#CCn1c(N[C@H](C)CNC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1nc(C)cc3ccccc13)c(=O)n2C
• InChI: InChI=1S/C29H35N7O4/c1-8-9-14-35-23-24(33-26(35)32-19(3)16-30-27(38)40-29(4,5)6)34(7)28(39)36(25(23)37)17-22-21-13-11-10-12-20(21)15-18(2)31-22/h10-13,15,19H,14,16-17H2,1-7H3,(H,30,38)(H,32,33)/t19-/m1/s1
• InChIKey: BBIIBRGVUCCSSQ-LJQANCHMSA-N
• XLogP: 3.15
• TPSA: 125.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
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-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate (CID 69055908) is tert-butyl N-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate is CC#CCn1c(N[C@H](C)CNC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1nc(C)cc3ccccc13)c(=O)n2C.

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

The InChIKey is BBIIBRGVUCCSSQ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-8-9-14-35-23-24(33-26(35)32-19(3)16-30-27(38)40-29(4,5)6)34(7)28(39)36(25(23)37)17-22-21-13-11-10-12-20(21)15-18(2)31-22/h10-13,15,19H,14,16-17H2,1-7H3,(H,30,38)(H,32,33)/t19-/m1/s1.

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

tert-butyl N-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate has a molecular weight of 545.64 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-[[7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-8-yl]amino]propyl]carbamate is sourced from PubChem (CID 69055908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).