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

C30H31N3O5 — CID 129138476

IUPAC4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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](CN3CCOCC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C30H31N3O5/c1-36-25-16-32-17-26-28(25)29(35)24(18-33-11-13-37-14-12-33)23(19-34)27(21-5-3-2-4-6-21)30(29,38-26)22-9-7-20(15-31)8-10-22/h2-10,16-17,23-24,27,34-35H,11-14,18-19H2,1H3/t23-,24-,27+,29+,30-/m0/s1
InChIKeyDKAHCAJKJWYDNG-JGUFQMLKSA-N
MW513.59 g/mol
LogP2.79
Rot. Bonds6

About 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138476) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138476
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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](CN3CCOCC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C30H31N3O5/c1-36-25-16-32-17-26-28(25)29(35)24(18-33-11-13-37-14-12-33)23(19-34)27(21-5-3-2-4-6-21)30(29,38-26)22-9-7-20(15-31)8-10-22/h2-10,16-17,23-24,27,34-35H,11-14,18-19H2,1H3/t23-,24-,27+,29+,30-/m0/s1
InChIKeyDKAHCAJKJWYDNG-JGUFQMLKSA-N
XLogP2.79
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138476) is 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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](CN3CCOCC3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is DKAHCAJKJWYDNG-JGUFQMLKSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-36-25-16-32-17-26-28(25)29(35)24(18-33-11-13-37-14-12-33)23(19-34)27(21-5-3-2-4-6-21)30(29,38-26)22-9-7-20(15-31)8-10-22/h2-10,16-17,23-24,27,34-35H,11-14,18-19H2,1H3/t23-,24-,27+,29+,30-/m0/s1.
What are the key properties of 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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 513.59 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-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 129138476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).