tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C31H34N8O4 — CID 68858035

About tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 68858035) has the molecular formula C31H34N8O4 and a molecular weight of 582.67 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 68858035
• Molecular Formula: C31H34N8O4
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.27
• IUPAC Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1ccc3c(C#N)cccc3n1)c(=O)n2C
• InChI: InChI=1S/C31H34N8O4/c1-6-7-16-38-25-26(35-28(38)37-15-9-11-21(18-37)34-29(41)43-31(2,3)4)36(5)30(42)39(27(25)40)19-22-13-14-23-20(17-32)10-8-12-24(23)33-22/h8,10,12-14,21H,9,11,15-16,18-19H2,1-5H3,(H,34,41)/t21-/m1/s1
• InChIKey: USMCRXNXBJWPAK-OAQYLSRUSA-N
• XLogP: 2.88
• TPSA: 140.07 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	582.67
LogP ≤ 5	2.88
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-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 68858035) is tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1ccc3c(C#N)cccc3n1)c(=O)n2C.

What is the InChIKey of tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is USMCRXNXBJWPAK-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H34N8O4/c1-6-7-16-38-25-26(35-28(38)37-15-9-11-21(18-37)34-29(41)43-31(2,3)4)36(5)30(42)39(27(25)40)19-22-13-14-23-20(17-32)10-8-12-24(23)33-22/h8,10,12-14,21H,9,11,15-16,18-19H2,1-5H3,(H,34,41)/t21-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 582.67 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(5-cyanoquinolin-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 68858035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).