tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate

C30H31N5O3 — CID 66715998

About tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate

tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate (PubChem CID 66715998) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate
• PubChem CID: 66715998
• Molecular Formula: C30H31N5O3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.24
• IUPAC Name: tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2ccc(-c3nn4c(C=CC(N)=O)cnc4cc3-c3ccccc3)cc2)CCC1
• InChI: InChI=1S/C30H31N5O3/c1-29(2,3)38-28(37)33-30(16-7-17-30)22-12-10-21(11-13-22)27-24(20-8-5-4-6-9-20)18-26-32-19-23(35(26)34-27)14-15-25(31)36/h4-6,8-15,18-19H,7,16-17H2,1-3H3,(H2,31,36)(H,33,37)
• InChIKey: YHOCOKYQBCQHHQ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate (CID 66715998) is tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3nn4c(C=CC(N)=O)cnc4cc3-c3ccccc3)cc2)CCC1.

What is the InChIKey of tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate?

The InChIKey is YHOCOKYQBCQHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-29(2,3)38-28(37)33-30(16-7-17-30)22-12-10-21(11-13-22)27-24(20-8-5-4-6-9-20)18-26-32-19-23(35(26)34-27)14-15-25(31)36/h4-6,8-15,18-19H,7,16-17H2,1-3H3,(H2,31,36)(H,33,37).

What are the key properties of tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate?

tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate has a molecular weight of 509.61 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[3-(3-amino-3-oxoprop-1-enyl)-7-phenylimidazo[1,2-b]pyridazin-6-yl]phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 66715998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).