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

C31H37N7O5 — CID 66753282

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

tert-butyl N-[1-[7-but-2-ynyl-1-[(5-methoxyquinolin-8-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66753282) has the molecular formula C31H37N7O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is tert-butyl N-[1-[7-but-2-ynyl-1-[(5-methoxyquinolin-8-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-[(5-methoxyquinolin-8-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66753282
• Molecular Formula: C31H37N7O5
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.29
• IUPAC Name: tert-butyl N-[1-[7-but-2-ynyl-1-[(5-methoxyquinolin-8-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(Cc1ccc(OC)c3cccnc13)c(=O)n2C
• InChI: InChI=1S/C31H37N7O5/c1-7-8-17-37-25-26(34-28(37)36-16-10-11-21(19-36)33-29(40)43-31(2,3)4)35(5)30(41)38(27(25)39)18-20-13-14-23(42-6)22-12-9-15-32-24(20)22/h9,12-15,21H,10-11,16-19H2,1-6H3,(H,33,40)
• InChIKey: BOEAQMVGAJBWHB-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 125.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	3.02
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-[(5-methoxyquinolin-8-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-[(5-methoxyquinolin-8-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 66753282) is tert-butyl N-[1-[7-but-2-ynyl-1-[(5-methoxyquinolin-8-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-[(5-methoxyquinolin-8-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-[(5-methoxyquinolin-8-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(Cc1ccc(OC)c3cccnc13)c(=O)n2C.

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

The InChIKey is BOEAQMVGAJBWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5/c1-7-8-17-37-25-26(34-28(37)36-16-10-11-21(19-36)33-29(40)43-31(2,3)4)35(5)30(41)38(27(25)39)18-20-13-14-23(42-6)22-12-9-15-32-24(20)22/h9,12-15,21H,10-11,16-19H2,1-6H3,(H,33,40).

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

tert-butyl N-[1-[7-but-2-ynyl-1-[(5-methoxyquinolin-8-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 587.68 g/mol, XLogP of 3.02, 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-[(5-methoxyquinolin-8-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66753282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).