2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one

C27H21NO5 — CID 102238774

IUPAC2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
SMILESCOc1ccc(-c2c3c(=O)c(OC)ccc-3c3ccc4cc5c(cc4c3n2C)OCO5)cc1
InChIInChI=1S/C27H21NO5/c1-28-25(15-4-7-17(30-2)8-5-15)24-18(10-11-21(31-3)27(24)29)19-9-6-16-12-22-23(33-14-32-22)13-20(16)26(19)28/h4-13H,14H2,1-3H3
InChIKeyGVMUMUFKBRIFFY-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.21
Rot. Bonds3

About 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one

2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one (PubChem CID 102238774) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one.

Molecular Properties

Compound Name2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
PubChem CID102238774
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
SMILESCOc1ccc(-c2c3c(=O)c(OC)ccc-3c3ccc4cc5c(cc4c3n2C)OCO5)cc1
InChIInChI=1S/C27H21NO5/c1-28-25(15-4-7-17(30-2)8-5-15)24-18(10-11-21(31-3)27(24)29)19-9-6-16-12-22-23(33-14-32-22)13-20(16)26(19)28/h4-13H,14H2,1-3H3
InChIKeyGVMUMUFKBRIFFY-UHFFFAOYSA-N
XLogP5.21
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-12-prop-2-enyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
CID 102238752
18-methoxy-5,7,14-trioxapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one
CID 135196704
6,20-dimethoxy-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 162453579
5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
CID 139827013
5-(4-methoxyphenyl)-8-methyl-4,12,14-trioxa-8-azatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-pentaen-3-one
CID 11035465
5-(3,4-dimethoxyphenyl)-9-methoxy-[1]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 162850692
(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
5-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-methyl-2H-pyridine
CID 163717013
(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-(1,3-benzodioxol-5-yl)-6-(2,5-dimethoxyphenyl)-1H-pyridin-2-one
CID 155527790
6-[(Z)-2-(4-methoxyphenyl)ethenyl]-20-[(E)-2-(4-methoxyphenyl)ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 156516466
2,6-dimethoxy-1-(4-methoxyphenyl)naphthalene
CID 139203574

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one?
The IUPAC name of 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one (CID 102238774) is 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one.
What is the SMILES notation for 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one?
The canonical SMILES for 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one is COc1ccc(-c2c3c(=O)c(OC)ccc-3c3ccc4cc5c(cc4c3n2C)OCO5)cc1.
What is the InChIKey of 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one?
The InChIKey is GVMUMUFKBRIFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c1-28-25(15-4-7-17(30-2)8-5-15)24-18(10-11-21(31-3)27(24)29)19-9-6-16-12-22-23(33-14-32-22)13-20(16)26(19)28/h4-13H,14H2,1-3H3.
What are the key properties of 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one?
2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one has a molecular weight of 439.47 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one is sourced from PubChem (CID 102238774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).