4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C31H31N3O5 — CID 129138762

IUPAC4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-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](CN3[C@@H]4CC[C@H]3COC4)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C31H31N3O5/c1-37-25-14-33-15-26-28(25)30(36)29(35)24(16-34-22-11-12-23(34)18-38-17-22)27(20-5-3-2-4-6-20)31(30,39-26)21-9-7-19(13-32)8-10-21/h2-10,14-15,22-24,27,29,35-36H,11-12,16-18H2,1H3/t22-,23+,24-,27-,29-,30+,31+/m1/s1
InChIKeyLYOMGUNCTHLXAJ-GRAJRWJLSA-N
MW525.61 g/mol
LogP3.08
Rot. Bonds5

About 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-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-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138762) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-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-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138762
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-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](CN3[C@@H]4CC[C@H]3COC4)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C31H31N3O5/c1-37-25-14-33-15-26-28(25)30(36)29(35)24(16-34-22-11-12-23(34)18-38-17-22)27(20-5-3-2-4-6-20)31(30,39-26)21-9-7-19(13-32)8-10-21/h2-10,14-15,22-24,27,29,35-36H,11-12,16-18H2,1H3/t22-,23+,24-,27-,29-,30+,31+/m1/s1
InChIKeyLYOMGUNCTHLXAJ-GRAJRWJLSA-N
XLogP3.08
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-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-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-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-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138762) is 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-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-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-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-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-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](CN3[C@@H]4CC[C@H]3COC4)[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-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is LYOMGUNCTHLXAJ-GRAJRWJLSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-37-25-14-33-15-26-28(25)30(36)29(35)24(16-34-22-11-12-23(34)18-38-17-22)27(20-5-3-2-4-6-20)31(30,39-26)21-9-7-19(13-32)8-10-21/h2-10,14-15,22-24,27,29,35-36H,11-12,16-18H2,1H3/t22-,23+,24-,27-,29-,30+,31+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-4-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-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-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-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 525.61 g/mol, XLogP of 3.08, 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-[[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methyl]-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 129138762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).