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

C29H29N3O5 — CID 129138839

IUPAC4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-(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](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C29H29N3O5/c1-35-23-16-31-17-24-26(23)28(34)27(33)22(18-32-11-13-36-14-12-32)25(20-5-3-2-4-6-20)29(28,37-24)21-9-7-19(15-30)8-10-21/h2-10,16-17,22,25,27,33-34H,11-14,18H2,1H3/t22-,25-,27-,28+,29+/m1/s1
InChIKeySTHOLGYECSJQSF-PACMUOCQSA-N
MW499.57 g/mol
LogP2.54
Rot. Bonds5

About 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-(morpholin-4-ylmethyl)-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)-2,3-dihydroxy-12-methoxy-4-(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 129138839) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-(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-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138839
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-(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](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C29H29N3O5/c1-35-23-16-31-17-24-26(23)28(34)27(33)22(18-32-11-13-36-14-12-32)25(20-5-3-2-4-6-20)29(28,37-24)21-9-7-19(15-30)8-10-21/h2-10,16-17,22,25,27,33-34H,11-14,18H2,1H3/t22-,25-,27-,28+,29+/m1/s1
InChIKeySTHOLGYECSJQSF-PACMUOCQSA-N
XLogP2.54
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-(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

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)-2,3-dihydroxy-12-methoxy-4-(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-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138839) is 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-(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-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-(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-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-(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](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-(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 STHOLGYECSJQSF-PACMUOCQSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-35-23-16-31-17-24-26(23)28(34)27(33)22(18-32-11-13-36-14-12-32)25(20-5-3-2-4-6-20)29(28,37-24)21-9-7-19(15-30)8-10-21/h2-10,16-17,22,25,27,33-34H,11-14,18H2,1H3/t22-,25-,27-,28+,29+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-(morpholin-4-ylmethyl)-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)-2,3-dihydroxy-12-methoxy-4-(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 499.57 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-(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 129138839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).