[1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid

C25H23N5O4 — CID 70817997

IUPAC[1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid
SMILESCOc1cc(C(N)=O)nn2c(-c3ccccc3)c(-c3ccc(C4(NC(=O)O)CCC4)cc3)nc12
InChIInChI=1S/C25H23N5O4/c1-34-19-14-18(22(26)31)29-30-21(16-6-3-2-4-7-16)20(27-23(19)30)15-8-10-17(11-9-15)25(12-5-13-25)28-24(32)33/h2-4,6-11,14,28H,5,12-13H2,1H3,(H2,26,31)(H,32,33)
InChIKeyLODIFVMPUKVUOG-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.82
Rot. Bonds6

About [1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid

[1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid (PubChem CID 70817997) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is [1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid
PubChem CID70817997
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name[1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid
SMILESCOc1cc(C(N)=O)nn2c(-c3ccccc3)c(-c3ccc(C4(NC(=O)O)CCC4)cc3)nc12
InChIInChI=1S/C25H23N5O4/c1-34-19-14-18(22(26)31)29-30-21(16-6-3-2-4-7-16)20(27-23(19)30)15-8-10-17(11-9-15)25(12-5-13-25)28-24(32)33/h2-4,6-11,14,28H,5,12-13H2,1H3,(H2,26,31)(H,32,33)
InChIKeyLODIFVMPUKVUOG-UHFFFAOYSA-N
XLogP3.82
TPSA131.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid (CID 70817997) is [1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid is COc1cc(C(N)=O)nn2c(-c3ccccc3)c(-c3ccc(C4(NC(=O)O)CCC4)cc3)nc12.
What is the InChIKey of [1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid?
The InChIKey is LODIFVMPUKVUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-34-19-14-18(22(26)31)29-30-21(16-6-3-2-4-7-16)20(27-23(19)30)15-8-10-17(11-9-15)25(12-5-13-25)28-24(32)33/h2-4,6-11,14,28H,5,12-13H2,1H3,(H2,26,31)(H,32,33).
What are the key properties of [1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid?
[1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 457.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(6-carbamoyl-8-methoxy-3-phenylimidazo[1,2-b]pyridazin-2-yl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 70817997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).