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

C34H40N8O4 — CID 66753741

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

tert-butyl N-[1-[7-but-2-ynyl-1-[[1-(2-cyanopropan-2-yl)isoquinolin-3-yl]methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753741) has the molecular formula C34H40N8O4 and a molecular weight of 624.75 g/mol. Its IUPAC name is tert-butyl N-[1-[7-but-2-ynyl-1-[[1-(2-cyanopropan-2-yl)isoquinolin-3-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-[[1-(2-cyanopropan-2-yl)isoquinolin-3-yl]methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66753741
• Molecular Formula: C34H40N8O4
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.32
• IUPAC Name: tert-butyl N-[1-[7-but-2-ynyl-1-[[1-(2-cyanopropan-2-yl)isoquinolin-3-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(Cc1cc3ccccc3c(C(C)(C)C#N)n1)c(=O)n2C
• InChI: InChI=1S/C34H40N8O4/c1-8-9-17-41-26-28(38-30(41)40-16-12-14-23(19-40)37-31(44)46-33(2,3)4)39(7)32(45)42(29(26)43)20-24-18-22-13-10-11-15-25(22)27(36-24)34(5,6)21-35/h10-11,13,15,18,23H,12,14,16-17,19-20H2,1-7H3,(H,37,44)
• InChIKey: RTAYIAUOXYYZBT-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 140.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	3.81
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-[[1-(2-cyanopropan-2-yl)isoquinolin-3-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-[[1-(2-cyanopropan-2-yl)isoquinolin-3-yl]methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66753741) is tert-butyl N-[1-[7-but-2-ynyl-1-[[1-(2-cyanopropan-2-yl)isoquinolin-3-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-[[1-(2-cyanopropan-2-yl)isoquinolin-3-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-[[1-(2-cyanopropan-2-yl)isoquinolin-3-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(Cc1cc3ccccc3c(C(C)(C)C#N)n1)c(=O)n2C.

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

The InChIKey is RTAYIAUOXYYZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O4/c1-8-9-17-41-26-28(38-30(41)40-16-12-14-23(19-40)37-31(44)46-33(2,3)4)39(7)32(45)42(29(26)43)20-24-18-22-13-10-11-15-25(22)27(36-24)34(5,6)21-35/h10-11,13,15,18,23H,12,14,16-17,19-20H2,1-7H3,(H,37,44).

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

tert-butyl N-[1-[7-but-2-ynyl-1-[[1-(2-cyanopropan-2-yl)isoquinolin-3-yl]methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 624.75 g/mol, XLogP of 3.81, 6 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-[[1-(2-cyanopropan-2-yl)isoquinolin-3-yl]methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).