2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate

C28H30N4O2 — CID 123495262

IUPAC2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)COC(=O)NC1(c2ccc(-c3nc4cccnn4c3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C28H30N4O2/c1-27(2,3)19-34-26(33)31-28(16-8-17-28)22-14-12-20(13-15-22)24-25(21-9-5-4-6-10-21)32-23(30-24)11-7-18-29-32/h4-7,9-15,18H,8,16-17,19H2,1-3H3,(H,31,33)
InChIKeyYANBJLRIAGSZBG-UHFFFAOYSA-N
MW454.57 g/mol
LogP6.21
Rot. Bonds5

About 2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate

2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate (PubChem CID 123495262) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
PubChem CID123495262
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)COC(=O)NC1(c2ccc(-c3nc4cccnn4c3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C28H30N4O2/c1-27(2,3)19-34-26(33)31-28(16-8-17-28)22-14-12-20(13-15-22)24-25(21-9-5-4-6-10-21)32-23(30-24)11-7-18-29-32/h4-7,9-15,18H,8,16-17,19H2,1-3H3,(H,31,33)
InChIKeyYANBJLRIAGSZBG-UHFFFAOYSA-N
XLogP6.21
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate (CID 123495262) is 2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate is CC(C)(C)COC(=O)NC1(c2ccc(-c3nc4cccnn4c3-c3ccccc3)cc2)CCC1.
What is the InChIKey of 2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is YANBJLRIAGSZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-27(2,3)19-34-26(33)31-28(16-8-17-28)22-14-12-20(13-15-22)24-25(21-9-5-4-6-10-21)32-23(30-24)11-7-18-29-32/h4-7,9-15,18H,8,16-17,19H2,1-3H3,(H,31,33).
What are the key properties of 2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate?
2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 454.57 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl N-[1-[4-(3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 123495262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).