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

C31H37N7O5 — CID 21088911

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

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(3-methyl-2-oxidoisoquinolin-2-ium-1-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 21088911) has the molecular formula C31H37N7O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(3-methyl-2-oxidoisoquinolin-2-ium-1-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(3-methyl-2-oxidoisoquinolin-2-ium-1-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 21088911
• Molecular Formula: C31H37N7O5
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.29
• IUPAC Name: tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(3-methyl-2-oxidoisoquinolin-2-ium-1-yl)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(Cc1c3ccccc3cc(C)[n+]1[O-])c(=O)n2C
• InChI: InChI=1S/C31H37N7O5/c1-7-8-16-36-25-26(33-28(36)35-15-11-13-22(18-35)32-29(40)43-31(3,4)5)34(6)30(41)37(27(25)39)19-24-23-14-10-9-12-21(23)17-20(2)38(24)42/h9-10,12,14,17,22H,11,13,15-16,18-19H2,1-6H3,(H,32,40)/t22-/m1/s1
• InChIKey: AGJQDXWCANDYTQ-JOCHJYFZSA-N
• XLogP: 2.56
• TPSA: 130.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'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-1-[(3-methyl-2-oxidoisoquinolin-2-ium-1-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(3-methyl-2-oxidoisoquinolin-2-ium-1-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 21088911) is tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(3-methyl-2-oxidoisoquinolin-2-ium-1-yl)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-3-methyl-1-[(3-methyl-2-oxidoisoquinolin-2-ium-1-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(3-methyl-2-oxidoisoquinolin-2-ium-1-yl)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(Cc1c3ccccc3cc(C)[n+]1[O-])c(=O)n2C.

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

The InChIKey is AGJQDXWCANDYTQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H37N7O5/c1-7-8-16-36-25-26(33-28(36)35-15-11-13-22(18-35)32-29(40)43-31(3,4)5)34(6)30(41)37(27(25)39)19-24-23-14-10-9-12-21(23)17-20(2)38(24)42/h9-10,12,14,17,22H,11,13,15-16,18-19H2,1-6H3,(H,32,40)/t22-/m1/s1.

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

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(3-methyl-2-oxidoisoquinolin-2-ium-1-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 587.68 g/mol, XLogP of 2.56, 5 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-1-[(3-methyl-2-oxidoisoquinolin-2-ium-1-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 21088911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).