8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

C21H23NO3S — CID 90775052

IUPAC8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCOc1ccc2c(c1)C(c1cccc(S(C)=O)c1)=NC1CCC(O)CC21
InChIInChI=1S/C21H23NO3S/c1-25-15-7-8-17-18-11-14(23)6-9-20(18)22-21(19(17)12-15)13-4-3-5-16(10-13)26(2)24/h3-5,7-8,10,12,14,18,20,23H,6,9,11H2,1-2H3
InChIKeyHWXGMEZAYIYTJR-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.28
Rot. Bonds3

About 8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (PubChem CID 90775052) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.

Molecular Properties

Compound Name8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
PubChem CID90775052
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCOc1ccc2c(c1)C(c1cccc(S(C)=O)c1)=NC1CCC(O)CC21
InChIInChI=1S/C21H23NO3S/c1-25-15-7-8-17-18-11-14(23)6-9-20(18)22-21(19(17)12-15)13-4-3-5-16(10-13)26(2)24/h3-5,7-8,10,12,14,18,20,23H,6,9,11H2,1-2H3
InChIKeyHWXGMEZAYIYTJR-UHFFFAOYSA-N
XLogP3.28
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The IUPAC name of 8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (CID 90775052) is 8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.
What is the SMILES notation for 8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The canonical SMILES for 8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is COc1ccc2c(c1)C(c1cccc(S(C)=O)c1)=NC1CCC(O)CC21.
What is the InChIKey of 8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The InChIKey is HWXGMEZAYIYTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-25-15-7-8-17-18-11-14(23)6-9-20(18)22-21(19(17)12-15)13-4-3-5-16(10-13)26(2)24/h3-5,7-8,10,12,14,18,20,23H,6,9,11H2,1-2H3.
What are the key properties of 8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol has a molecular weight of 369.49 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-6-(3-methylsulfinylphenyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is sourced from PubChem (CID 90775052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).