1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one

C22H22N4O4 — CID 157010939

IUPAC1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one
SMILESCc1cc(C(=O)N2CCC3(C2)C(=O)N(CCO)c2ccccc23)c2c(C)noc2n1
InChIInChI=1S/C22H22N4O4/c1-13-11-15(18-14(2)24-30-19(18)23-13)20(28)25-8-7-22(12-25)16-5-3-4-6-17(16)26(9-10-27)21(22)29/h3-6,11,27H,7-10,12H2,1-2H3
InChIKeyMZERFIOLFWZWHV-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.96
Rot. Bonds3

About 1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one

1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one (PubChem CID 157010939) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one
PubChem CID157010939
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one
SMILESCc1cc(C(=O)N2CCC3(C2)C(=O)N(CCO)c2ccccc23)c2c(C)noc2n1
InChIInChI=1S/C22H22N4O4/c1-13-11-15(18-14(2)24-30-19(18)23-13)20(28)25-8-7-22(12-25)16-5-3-4-6-17(16)26(9-10-27)21(22)29/h3-6,11,27H,7-10,12H2,1-2H3
InChIKeyMZERFIOLFWZWHV-UHFFFAOYSA-N
XLogP1.96
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of 1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one (CID 157010939) is 1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for 1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for 1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one is Cc1cc(C(=O)N2CCC3(C2)C(=O)N(CCO)c2ccccc23)c2c(C)noc2n1.
What is the InChIKey of 1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one?
The InChIKey is MZERFIOLFWZWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-13-11-15(18-14(2)24-30-19(18)23-13)20(28)25-8-7-22(12-25)16-5-3-4-6-17(16)26(9-10-27)21(22)29/h3-6,11,27H,7-10,12H2,1-2H3.
What are the key properties of 1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one?
1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one has a molecular weight of 406.44 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-1-(2-hydroxyethyl)spiro[indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 157010939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).