4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C25H23N3O4 — CID 129138925

IUPAC4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C25H23N3O4/c1-31-19-13-28-14-20-22(19)24(30)23(29)18(12-27)21(16-5-3-2-4-6-16)25(24,32-20)17-9-7-15(11-26)8-10-17/h2-10,13-14,18,21,23,29-30H,12,27H2,1H3/t18-,21-,23-,24+,25+/m1/s1
InChIKeyAVGHWVIFCJHNIN-ASQNBKIBSA-N
MW429.48 g/mol
LogP2.17
Rot. Bonds4

About 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138925) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138925
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCOc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C25H23N3O4/c1-31-19-13-28-14-20-22(19)24(30)23(29)18(12-27)21(16-5-3-2-4-6-16)25(24,32-20)17-9-7-15(11-26)8-10-17/h2-10,13-14,18,21,23,29-30H,12,27H2,1H3/t18-,21-,23-,24+,25+/m1/s1
InChIKeyAVGHWVIFCJHNIN-ASQNBKIBSA-N
XLogP2.17
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-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 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138925) is 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is AVGHWVIFCJHNIN-ASQNBKIBSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-31-19-13-28-14-20-22(19)24(30)23(29)18(12-27)21(16-5-3-2-4-6-16)25(24,32-20)17-9-7-15(11-26)8-10-17/h2-10,13-14,18,21,23,29-30H,12,27H2,1H3/t18-,21-,23-,24+,25+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile has a molecular weight of 429.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S,6R)-4-(aminomethyl)-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is sourced from PubChem (CID 129138925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).