(9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate

C22H25N3O4 — CID 67445133

IUPAC(9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate
SMILESCCOc1cc2c(cc1OC)C(c1cnccn1)=NC1CCC(OC(C)=O)CC21
InChIInChI=1S/C22H25N3O4/c1-4-28-21-10-15-16-9-14(29-13(2)26)5-6-18(16)25-22(17(15)11-20(21)27-3)19-12-23-7-8-24-19/h7-8,10-12,14,16,18H,4-6,9H2,1-3H3
InChIKeyVZBXJVDRMZUNMB-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.30
Rot. Bonds5

About (9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate

(9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate (PubChem CID 67445133) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate.

Molecular Properties

Compound Name(9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate
PubChem CID67445133
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate
SMILESCCOc1cc2c(cc1OC)C(c1cnccn1)=NC1CCC(OC(C)=O)CC21
InChIInChI=1S/C22H25N3O4/c1-4-28-21-10-15-16-9-14(29-13(2)26)5-6-18(16)25-22(17(15)11-20(21)27-3)19-12-23-7-8-24-19/h7-8,10-12,14,16,18H,4-6,9H2,1-3H3
InChIKeyVZBXJVDRMZUNMB-UHFFFAOYSA-N
XLogP3.30
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate?
The IUPAC name of (9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate (CID 67445133) is (9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate.
What is the SMILES notation for (9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate?
The canonical SMILES for (9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate is CCOc1cc2c(cc1OC)C(c1cnccn1)=NC1CCC(OC(C)=O)CC21.
What is the InChIKey of (9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate?
The InChIKey is VZBXJVDRMZUNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-28-21-10-15-16-9-14(29-13(2)26)5-6-18(16)25-22(17(15)11-20(21)27-3)19-12-23-7-8-24-19/h7-8,10-12,14,16,18H,4-6,9H2,1-3H3.
What are the key properties of (9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate?
(9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate has a molecular weight of 395.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-ethoxy-8-methoxy-6-pyrazin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) acetate is sourced from PubChem (CID 67445133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).