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

C26H25N3O4 — CID 129180038

IUPAC4-[(2S,3R,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCNCC1C(c2ccccc2)[C@]2(c3ccc(C#N)cc3)Oc3cncc(OC)c3[C@]2(O)[C@@H]1O
InChIInChI=1S/C26H25N3O4/c1-28-13-19-22(17-6-4-3-5-7-17)26(18-10-8-16(12-27)9-11-18)25(31,24(19)30)23-20(32-2)14-29-15-21(23)33-26/h3-11,14-15,19,22,24,28,30-31H,13H2,1-2H3/t19?,22?,24-,25+,26+/m1/s1
InChIKeyIPZKVGILYLBCJN-CXGJATNSSA-N
MW443.50 g/mol
LogP2.43
Rot. Bonds5

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

4-[(2S,3R,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129180038) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 4-[(2S,3R,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-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,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129180038
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name4-[(2S,3R,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
SMILESCNCC1C(c2ccccc2)[C@]2(c3ccc(C#N)cc3)Oc3cncc(OC)c3[C@]2(O)[C@@H]1O
InChIInChI=1S/C26H25N3O4/c1-28-13-19-22(17-6-4-3-5-7-17)26(18-10-8-16(12-27)9-11-18)25(31,24(19)30)23-20(32-2)14-29-15-21(23)33-26/h3-11,14-15,19,22,24,28,30-31H,13H2,1-2H3/t19?,22?,24-,25+,26+/m1/s1
InChIKeyIPZKVGILYLBCJN-CXGJATNSSA-N
XLogP2.43
TPSA107.63 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 ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-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,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129180038) is 4-[(2S,3R,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-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,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-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,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile is CNCC1C(c2ccccc2)[C@]2(c3ccc(C#N)cc3)Oc3cncc(OC)c3[C@]2(O)[C@@H]1O.
What is the InChIKey of 4-[(2S,3R,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is IPZKVGILYLBCJN-CXGJATNSSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-28-13-19-22(17-6-4-3-5-7-17)26(18-10-8-16(12-27)9-11-18)25(31,24(19)30)23-20(32-2)14-29-15-21(23)33-26/h3-11,14-15,19,22,24,28,30-31H,13H2,1-2H3/t19?,22?,24-,25+,26+/m1/s1.
What are the key properties of 4-[(2S,3R,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
4-[(2S,3R,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-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 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,6R)-2,3-dihydroxy-12-methoxy-4-(methylaminomethyl)-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 129180038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).