N-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide

C23H25N5O3 — CID 162655048

IUPACN-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cn2nc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccc2n1
InChIInChI=1S/C23H25N5O3/c1-13-8-16(9-17-10-27(23(30)22(13)17)14(2)15-4-5-15)18-6-7-20-24-19(11-28(20)26-18)25-21(29)12-31-3/h6-9,11,14-15H,4-5,10,12H2,1-3H3,(H,25,29)/t14-/m0/s1
InChIKeyJRFMOESUBIIQQY-AWEZNQCLSA-N
MW419.49 g/mol
LogP3.04
Rot. Bonds6

About N-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide

N-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide (PubChem CID 162655048) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide
PubChem CID162655048
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC NameN-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cn2nc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccc2n1
InChIInChI=1S/C23H25N5O3/c1-13-8-16(9-17-10-27(23(30)22(13)17)14(2)15-4-5-15)18-6-7-20-24-19(11-28(20)26-18)25-21(29)12-31-3/h6-9,11,14-15H,4-5,10,12H2,1-3H3,(H,25,29)/t14-/m0/s1
InChIKeyJRFMOESUBIIQQY-AWEZNQCLSA-N
XLogP3.04
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide (CID 162655048) is N-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide is COCC(=O)Nc1cn2nc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccc2n1.
What is the InChIKey of N-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide?
The InChIKey is JRFMOESUBIIQQY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-13-8-16(9-17-10-27(23(30)22(13)17)14(2)15-4-5-15)18-6-7-20-24-19(11-28(20)26-18)25-21(29)12-31-3/h6-9,11,14-15H,4-5,10,12H2,1-3H3,(H,25,29)/t14-/m0/s1.
What are the key properties of N-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide?
N-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide has a molecular weight of 419.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 162655048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).