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

C28H34N6O5 — CID 69201359

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

tert-butyl N-[(3R)-1-(3-but-2-ynyl-6-methyl-4,7-dioxo-5-phenacylimidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate (PubChem CID 69201359) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(3-but-2-ynyl-6-methyl-4,7-dioxo-5-phenacylimidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-(3-but-2-ynyl-6-methyl-4,7-dioxo-5-phenacylimidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate
• PubChem CID: 69201359
• Molecular Formula: C28H34N6O5
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.26
• IUPAC Name: tert-butyl N-[(3R)-1-(3-but-2-ynyl-6-methyl-4,7-dioxo-5-phenacylimidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate
• SMILES: CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c(=O)n(C)n(CC(=O)c3ccccc3)c(=O)c21
• InChI: InChI=1S/C28H34N6O5/c1-6-7-16-33-23-22(24(36)31(5)34(25(23)37)18-21(35)19-12-9-8-10-13-19)30-26(33)32-15-11-14-20(17-32)29-27(38)39-28(2,3)4/h8-10,12-13,20H,11,14-18H2,1-5H3,(H,29,38)/t20-/m1/s1
• InChIKey: SDPFDHMBNZTLOQ-HXUWFJFHSA-N
• XLogP: 2.30
• TPSA: 120.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3-but-2-ynyl-6-methyl-4,7-dioxo-5-phenacylimidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-(3-but-2-ynyl-6-methyl-4,7-dioxo-5-phenacylimidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate (CID 69201359) is tert-butyl N-[(3R)-1-(3-but-2-ynyl-6-methyl-4,7-dioxo-5-phenacylimidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-1-(3-but-2-ynyl-6-methyl-4,7-dioxo-5-phenacylimidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c(=O)n(C)n(CC(=O)c3ccccc3)c(=O)c21.

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

The InChIKey is SDPFDHMBNZTLOQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-6-7-16-33-23-22(24(36)31(5)34(25(23)37)18-21(35)19-12-9-8-10-13-19)30-26(33)32-15-11-14-20(17-32)29-27(38)39-28(2,3)4/h8-10,12-13,20H,11,14-18H2,1-5H3,(H,29,38)/t20-/m1/s1.

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

tert-butyl N-[(3R)-1-(3-but-2-ynyl-6-methyl-4,7-dioxo-5-phenacylimidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate has a molecular weight of 534.62 g/mol, XLogP of 2.30, 6 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-(3-but-2-ynyl-6-methyl-4,7-dioxo-5-phenacylimidazo[4,5-d]pyridazin-2-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 69201359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).