tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate

C31H36N6O4 — CID 69202860

About tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate (PubChem CID 69202860) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
• PubChem CID: 69202860
• Molecular Formula: C31H36N6O4
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.28
• IUPAC Name: tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c(=O)n(C)n(Cc3cccc4ccccc34)c(=O)c21
• InChI: InChI=1S/C31H36N6O4/c1-6-7-18-36-26-25(33-29(36)35-17-11-15-23(20-35)32-30(40)41-31(2,3)4)27(38)34(5)37(28(26)39)19-22-14-10-13-21-12-8-9-16-24(21)22/h8-10,12-14,16,23H,11,15,17-20H2,1-5H3,(H,32,40)
• InChIKey: VLWPMDHHXNFPOC-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 103.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate (CID 69202860) is tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c(=O)n(C)n(Cc3cccc4ccccc34)c(=O)c21.

What is the InChIKey of tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate?

The InChIKey is VLWPMDHHXNFPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-6-7-18-36-26-25(33-29(36)35-17-11-15-23(20-35)32-30(40)41-31(2,3)4)27(38)34(5)37(28(26)39)19-22-14-10-13-21-12-8-9-16-24(21)22/h8-10,12-14,16,23H,11,15,17-20H2,1-5H3,(H,32,40).

What are the key properties of tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 556.67 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-but-2-ynyl-6-methyl-5-(naphthalen-1-ylmethyl)-4,7-dioxoimidazo[4,5-d]pyridazin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 69202860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).