3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile

C22H18N2O2 — CID 134962823

IUPAC3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile
SMILESCOc1cc(OC)c2c(c1)-c1ccccc1N[C@H]2c1cccc(C#N)c1
InChIInChI=1S/C22H18N2O2/c1-25-16-11-18-17-8-3-4-9-19(17)24-22(21(18)20(12-16)26-2)15-7-5-6-14(10-15)13-23/h3-12,22,24H,1-2H3/t22-/m0/s1
InChIKeyWEOFXSLYCBGFCN-QFIPXVFZSA-N
MW342.40 g/mol
LogP4.76
Rot. Bonds3

About 3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile

3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile (PubChem CID 134962823) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile
PubChem CID134962823
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile
SMILESCOc1cc(OC)c2c(c1)-c1ccccc1N[C@H]2c1cccc(C#N)c1
InChIInChI=1S/C22H18N2O2/c1-25-16-11-18-17-8-3-4-9-19(17)24-22(21(18)20(12-16)26-2)15-7-5-6-14(10-15)13-23/h3-12,22,24H,1-2H3/t22-/m0/s1
InChIKeyWEOFXSLYCBGFCN-QFIPXVFZSA-N
XLogP4.76
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile 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 3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile?
The IUPAC name of 3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile (CID 134962823) is 3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile.
What is the SMILES notation for 3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile?
The canonical SMILES for 3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile is COc1cc(OC)c2c(c1)-c1ccccc1N[C@H]2c1cccc(C#N)c1.
What is the InChIKey of 3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile?
The InChIKey is WEOFXSLYCBGFCN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-25-16-11-18-17-8-3-4-9-19(17)24-22(21(18)20(12-16)26-2)15-7-5-6-14(10-15)13-23/h3-12,22,24H,1-2H3/t22-/m0/s1.
What are the key properties of 3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile?
3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile has a molecular weight of 342.40 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-7,9-dimethoxy-5,6-dihydrophenanthridin-6-yl]benzonitrile is sourced from PubChem (CID 134962823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).