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

C28H29N3O4 — CID 129138597

IUPAC4-[(2R,3R,4R,5S,6R)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-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](CN(C)C)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H29N3O4/c1-31(2)16-22-21(17-32)25(19-7-5-4-6-8-19)28(20-11-9-18(13-29)10-12-20)27(22,33)26-23(34-3)14-30-15-24(26)35-28/h4-12,14-15,21-22,25,32-33H,16-17H2,1-3H3/t21-,22-,25+,27+,28-/m0/s1
InChIKeyQOCPUWFSNYYVGW-MSRUBZGQSA-N
MW471.56 g/mol
LogP3.02
Rot. Bonds6

About 4-[(2R,3R,4R,5S,6R)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-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)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138597) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5S,6R)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-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)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138597
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name4-[(2R,3R,4R,5S,6R)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-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](CN(C)C)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H29N3O4/c1-31(2)16-22-21(17-32)25(19-7-5-4-6-8-19)28(20-11-9-18(13-29)10-12-20)27(22,33)26-23(34-3)14-30-15-24(26)35-28/h4-12,14-15,21-22,25,32-33H,16-17H2,1-3H3/t21-,22-,25+,27+,28-/m0/s1
InChIKeyQOCPUWFSNYYVGW-MSRUBZGQSA-N
XLogP3.02
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2R,3R,4R,5S,6R)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-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)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-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)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138597) is 4-[(2R,3R,4R,5S,6R)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-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)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-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)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-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](CN(C)C)[C@H](CO)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2R,3R,4R,5S,6R)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile?
The InChIKey is QOCPUWFSNYYVGW-MSRUBZGQSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-31(2)16-22-21(17-32)25(19-7-5-4-6-8-19)28(20-11-9-18(13-29)10-12-20)27(22,33)26-23(34-3)14-30-15-24(26)35-28/h4-12,14-15,21-22,25,32-33H,16-17H2,1-3H3/t21-,22-,25+,27+,28-/m0/s1.
What are the key properties of 4-[(2R,3R,4R,5S,6R)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-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)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-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 471.56 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4R,5S,6R)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-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 129138597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).