(5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one

C24H25N5O4 — CID 90358318

IUPAC(5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(c2cccc3oc(-c4cnc5ccc(OC[C@@H]6CCC(=O)N6)nn45)cc23)CCO1
InChIInChI=1S/C24H25N5O4/c1-15-13-28(9-10-31-15)18-3-2-4-20-17(18)11-21(33-20)19-12-25-22-6-8-24(27-29(19)22)32-14-16-5-7-23(30)26-16/h2-4,6,8,11-12,15-16H,5,7,9-10,13-14H2,1H3,(H,26,30)/t15-,16+/m1/s1
InChIKeyAAJOPVQQJHFMDN-CVEARBPZSA-N
MW447.50 g/mol
LogP3.03
Rot. Bonds5

About (5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one

(5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one (PubChem CID 90358318) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is (5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one
PubChem CID90358318
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name(5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one
SMILESC[C@@H]1CN(c2cccc3oc(-c4cnc5ccc(OC[C@@H]6CCC(=O)N6)nn45)cc23)CCO1
InChIInChI=1S/C24H25N5O4/c1-15-13-28(9-10-31-15)18-3-2-4-20-17(18)11-21(33-20)19-12-25-22-6-8-24(27-29(19)22)32-14-16-5-7-23(30)26-16/h2-4,6,8,11-12,15-16H,5,7,9-10,13-14H2,1H3,(H,26,30)/t15-,16+/m1/s1
InChIKeyAAJOPVQQJHFMDN-CVEARBPZSA-N
XLogP3.03
TPSA94.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one (CID 90358318) is (5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one is C[C@@H]1CN(c2cccc3oc(-c4cnc5ccc(OC[C@@H]6CCC(=O)N6)nn45)cc23)CCO1.
What is the InChIKey of (5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one?
The InChIKey is AAJOPVQQJHFMDN-CVEARBPZSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-15-13-28(9-10-31-15)18-3-2-4-20-17(18)11-21(33-20)19-12-25-22-6-8-24(27-29(19)22)32-14-16-5-7-23(30)26-16/h2-4,6,8,11-12,15-16H,5,7,9-10,13-14H2,1H3,(H,26,30)/t15-,16+/m1/s1.
What are the key properties of (5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one?
(5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one has a molecular weight of 447.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[3-[4-[(2R)-2-methylmorpholin-4-yl]-1-benzofuran-2-yl]imidazo[1,2-b]pyridazin-6-yl]oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 90358318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).