[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate

C23H21NO6 — CID 24810958

IUPAC[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate
SMILESCOc1ccc2c(c1OC)[C@H](OC(C)=O)N(C)c1c-2ccc2cc3c(cc12)OCO3
InChIInChI=1S/C23H21NO6/c1-12(25)30-23-20-14(7-8-17(26-3)22(20)27-4)15-6-5-13-9-18-19(29-11-28-18)10-16(13)21(15)24(23)2/h5-10,23H,11H2,1-4H3/t23-/m0/s1
InChIKeyOQQIVYCIMZYVIZ-QHCPKHFHSA-N
MW407.42 g/mol
LogP4.26
Rot. Bonds3

About [(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate

[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate (PubChem CID 24810958) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is [(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate.

Molecular Properties

Compound Name[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate
PubChem CID24810958
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate
SMILESCOc1ccc2c(c1OC)[C@H](OC(C)=O)N(C)c1c-2ccc2cc3c(cc12)OCO3
InChIInChI=1S/C23H21NO6/c1-12(25)30-23-20-14(7-8-17(26-3)22(20)27-4)15-6-5-13-9-18-19(29-11-28-18)10-16(13)21(15)24(23)2/h5-10,23H,11H2,1-4H3/t23-/m0/s1
InChIKeyOQQIVYCIMZYVIZ-QHCPKHFHSA-N
XLogP4.26
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate with MolForge

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Related Compounds

Dihydrosanguinarine
CID 124069
Dihydrochelerythrine
CID 485077
6,7-Dihydro-7-methyl-5H-benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline
CID 161899
5,6-Dihydro-1,2-dimethoxy-6-methyl-4H-dibenzo(de,g)quinoline
CID 821347
Dihydrochelirubine
CID 440589
6-Acetonyldihydrosanguinarine
CID 181538
12,13-Dihydro-1,2,13-trimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridine
CID 189060
Dehydroglaucine
CID 398788
14-Ethoxy-13-methyl-13,14-dihydro-(1,3)dioxolo(4',5':4,5)benzo(1,2-c)(1,3)dioxolo(4,5-i)phenanthridine
CID 5317235
Dihydronitidine
CID 99641
4-Ethyl-5-methyl-5,6-dihydro-[1,3]dioxolo[4,5-j]phenanthridine
CID 44422459
13,14-Dihydro-5,7-dimethoxy-13-methyl(1,3)benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridine
CID 440631

Frequently Asked Questions

What is the IUPAC name of [(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate?
The IUPAC name of [(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate (CID 24810958) is [(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate.
What is the SMILES notation for [(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate?
The canonical SMILES for [(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate is COc1ccc2c(c1OC)[C@H](OC(C)=O)N(C)c1c-2ccc2cc3c(cc12)OCO3.
What is the InChIKey of [(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate?
The InChIKey is OQQIVYCIMZYVIZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21NO6/c1-12(25)30-23-20-14(7-8-17(26-3)22(20)27-4)15-6-5-13-9-18-19(29-11-28-18)10-16(13)21(15)24(23)2/h5-10,23H,11H2,1-4H3/t23-/m0/s1.
What are the key properties of [(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate?
[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate has a molecular weight of 407.42 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl] acetate is sourced from PubChem (CID 24810958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).