(9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate

C22H21NO5 — CID 19868619

IUPAC(9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate
SMILESCC(=O)OC1=CC(OC(C)=O)=C2C(c3ccccc3)=C3CCCN3C(=O)C2C1
InChIInChI=1S/C22H21NO5/c1-13(24)27-16-11-17-21(19(12-16)28-14(2)25)20(15-7-4-3-5-8-15)18-9-6-10-23(18)22(17)26/h3-5,7-8,12,17H,6,9-11H2,1-2H3
InChIKeyGBTIKJGTEZHRBK-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.32
Rot. Bonds3

About (9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate

(9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate (PubChem CID 19868619) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate.

Molecular Properties

Compound Name(9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate
PubChem CID19868619
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate
SMILESCC(=O)OC1=CC(OC(C)=O)=C2C(c3ccccc3)=C3CCCN3C(=O)C2C1
InChIInChI=1S/C22H21NO5/c1-13(24)27-16-11-17-21(19(12-16)28-14(2)25)20(15-7-4-3-5-8-15)18-9-6-10-23(18)22(17)26/h3-5,7-8,12,17H,6,9-11H2,1-2H3
InChIKeyGBTIKJGTEZHRBK-UHFFFAOYSA-N
XLogP3.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate?
The IUPAC name of (9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate (CID 19868619) is (9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate.
What is the SMILES notation for (9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate?
The canonical SMILES for (9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate is CC(=O)OC1=CC(OC(C)=O)=C2C(c3ccccc3)=C3CCCN3C(=O)C2C1.
What is the InChIKey of (9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate?
The InChIKey is GBTIKJGTEZHRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-13(24)27-16-11-17-21(19(12-16)28-14(2)25)20(15-7-4-3-5-8-15)18-9-6-10-23(18)22(17)26/h3-5,7-8,12,17H,6,9-11H2,1-2H3.
What are the key properties of (9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate?
(9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate has a molecular weight of 379.41 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyloxy-5-oxo-10-phenyl-2,3,5a,6-tetrahydro-1H-pyrrolo[1,2-b]isoquinolin-7-yl) acetate is sourced from PubChem (CID 19868619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).