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

C26H25N3O4 — CID 129138667

IUPAC4-[(2R,3R,4R,5S,6R)-3-(aminomethyl)-2-hydroxy-4-(hydroxymethyl)-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](CN)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C26H25N3O4/c1-32-21-13-29-14-22-24(21)25(31)20(12-28)19(15-30)23(17-5-3-2-4-6-17)26(25,33-22)18-9-7-16(11-27)8-10-18/h2-10,13-14,19-20,23,30-31H,12,15,28H2,1H3/t19-,20-,23+,25+,26-/m0/s1
InChIKeyBGCHHTSCAWIKAN-DDDNJFKYSA-N
MW443.50 g/mol
LogP2.42
Rot. Bonds5

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

4-[(2R,3R,4R,5S,6R)-3-(aminomethyl)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138667) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5S,6R)-3-(aminomethyl)-2-hydroxy-4-(hydroxymethyl)-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-[(2R,3R,4R,5S,6R)-3-(aminomethyl)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138667
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name4-[(2R,3R,4R,5S,6R)-3-(aminomethyl)-2-hydroxy-4-(hydroxymethyl)-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](CN)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C26H25N3O4/c1-32-21-13-29-14-22-24(21)25(31)20(12-28)19(15-30)23(17-5-3-2-4-6-17)26(25,33-22)18-9-7-16(11-27)8-10-18/h2-10,13-14,19-20,23,30-31H,12,15,28H2,1H3/t19-,20-,23+,25+,26-/m0/s1
InChIKeyBGCHHTSCAWIKAN-DDDNJFKYSA-N
XLogP2.42
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4R,5S,6R)-3-(aminomethyl)-2-hydroxy-4-(hydroxymethyl)-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-[(2R,3R,4R,5S,6R)-3-(aminomethyl)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138667) is 4-[(2R,3R,4R,5S,6R)-3-(aminomethyl)-2-hydroxy-4-(hydroxymethyl)-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-[(2R,3R,4R,5S,6R)-3-(aminomethyl)-2-hydroxy-4-(hydroxymethyl)-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-[(2R,3R,4R,5S,6R)-3-(aminomethyl)-2-hydroxy-4-(hydroxymethyl)-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](CN)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2R,3R,4R,5S,6R)-3-(aminomethyl)-2-hydroxy-4-(hydroxymethyl)-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 BGCHHTSCAWIKAN-DDDNJFKYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-32-21-13-29-14-22-24(21)25(31)20(12-28)19(15-30)23(17-5-3-2-4-6-17)26(25,33-22)18-9-7-16(11-27)8-10-18/h2-10,13-14,19-20,23,30-31H,12,15,28H2,1H3/t19-,20-,23+,25+,26-/m0/s1.
What are the key properties of 4-[(2R,3R,4R,5S,6R)-3-(aminomethyl)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
4-[(2R,3R,4R,5S,6R)-3-(aminomethyl)-2-hydroxy-4-(hydroxymethyl)-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 443.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4R,5S,6R)-3-(aminomethyl)-2-hydroxy-4-(hydroxymethyl)-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 129138667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).