1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine

C26H29NO5 — CID 24811394

IUPAC1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
SMILESCCCC(C)OC1c2c(ccc(OC)c2OC)-c2ccc3cc4c(cc3c2N1C)OCO4
InChIInChI=1S/C26H29NO5/c1-6-7-15(2)32-26-23-17(10-11-20(28-4)25(23)29-5)18-9-8-16-12-21-22(31-14-30-21)13-19(16)24(18)27(26)3/h8-13,15,26H,6-7,14H2,1-5H3
InChIKeyGYAOPFYVZXEDEY-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.91
Rot. Bonds6

About 1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine

1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine (PubChem CID 24811394) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine.

Molecular Properties

Compound Name1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
PubChem CID24811394
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
SMILESCCCC(C)OC1c2c(ccc(OC)c2OC)-c2ccc3cc4c(cc3c2N1C)OCO4
InChIInChI=1S/C26H29NO5/c1-6-7-15(2)32-26-23-17(10-11-20(28-4)25(23)29-5)18-9-8-16-12-21-22(31-14-30-21)13-19(16)24(18)27(26)3/h8-13,15,26H,6-7,14H2,1-5H3
InChIKeyGYAOPFYVZXEDEY-UHFFFAOYSA-N
XLogP5.91
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

24-methyl-23-propan-2-yloxy-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
CID 71530458
(13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
CID 163070816
4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol
CID 76514522
tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane
CID 15518231
(23R)-15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-ol
CID 163171748
2-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)ethyl acetate
CID 162909352
1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 144759738
16,17-dimethoxy-14,21-dimethyl-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 24826126
11,15,23-trimethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21-octaene
CID 14847271
(1R)-N-hydroxy-2-(4-hydroxyphenyl)-1-[(23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]ethanamine oxide
CID 163147717
23-(5-bromoindol-1-yl)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
CID 139242591
(14S)-21-butyl-16,17-dimethoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
CID 176792476

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
The IUPAC name of 1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine (CID 24811394) is 1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine.
What is the SMILES notation for 1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
The canonical SMILES for 1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine is CCCC(C)OC1c2c(ccc(OC)c2OC)-c2ccc3cc4c(cc3c2N1C)OCO4.
What is the InChIKey of 1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
The InChIKey is GYAOPFYVZXEDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-6-7-15(2)32-26-23-17(10-11-20(28-4)25(23)29-5)18-9-8-16-12-21-22(31-14-30-21)13-19(16)24(18)27(26)3/h8-13,15,26H,6-7,14H2,1-5H3.
What are the key properties of 1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine has a molecular weight of 435.52 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine is sourced from PubChem (CID 24811394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).