4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile

C31H31N3O5 — CID 129138420

IUPAC4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(2-oxa-6-azaspiro[3.3]heptan-6-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](CN3CC4(COC4)C3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C31H31N3O5/c1-37-25-12-33-13-26-28(25)30(36)24(14-34-16-29(17-34)18-38-19-29)23(15-35)27(21-5-3-2-4-6-21)31(30,39-26)22-9-7-20(11-32)8-10-22/h2-10,12-13,23-24,27,35-36H,14-19H2,1H3/t23-,24-,27+,30+,31-/m0/s1
InChIKeyQHTCJNGSACMCSW-UQNJUZSXSA-N
MW525.61 g/mol
LogP2.79
Rot. Bonds6

About 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138420) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138420
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Name4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(2-oxa-6-azaspiro[3.3]heptan-6-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](CN3CC4(COC4)C3)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C31H31N3O5/c1-37-25-12-33-13-26-28(25)30(36)24(14-34-16-29(17-34)18-38-19-29)23(15-35)27(21-5-3-2-4-6-21)31(30,39-26)22-9-7-20(11-32)8-10-22/h2-10,12-13,23-24,27,35-36H,14-19H2,1H3/t23-,24-,27+,30+,31-/m0/s1
InChIKeyQHTCJNGSACMCSW-UQNJUZSXSA-N
XLogP2.79
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
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-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138420) is 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-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](CN3CC4(COC4)C3)[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-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is QHTCJNGSACMCSW-UQNJUZSXSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-37-25-12-33-13-26-28(25)30(36)24(14-34-16-29(17-34)18-38-19-29)23(15-35)27(21-5-3-2-4-6-21)31(30,39-26)22-9-7-20(11-32)8-10-22/h2-10,12-13,23-24,27,35-36H,14-19H2,1H3/t23-,24-,27+,30+,31-/m0/s1.
What are the key properties of 4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(2-oxa-6-azaspiro[3.3]heptan-6-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-(2-oxa-6-azaspiro[3.3]heptan-6-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 525.61 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-(2-oxa-6-azaspiro[3.3]heptan-6-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 129138420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).