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

C28H27N3O4 — CID 129138691

IUPAC4-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-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](O)[C@H](CNC3CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H27N3O4/c1-34-22-15-30-16-23-25(22)27(33)26(32)21(14-31-20-11-12-20)24(18-5-3-2-4-6-18)28(27,35-23)19-9-7-17(13-29)8-10-19/h2-10,15-16,20-21,24,26,31-33H,11-12,14H2,1H3/t21-,24-,26-,27+,28+/m1/s1
InChIKeyVFDNVPMOISIHNE-GBKKCVIMSA-N
MW469.54 g/mol
LogP2.96
Rot. Bonds6

About 4-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-12-methoxy-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)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (PubChem CID 129138691) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-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-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
PubChem CID129138691
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name4-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-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](O)[C@H](CNC3CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H27N3O4/c1-34-22-15-30-16-23-25(22)27(33)26(32)21(14-31-20-11-12-20)24(18-5-3-2-4-6-18)28(27,35-23)19-9-7-17(13-29)8-10-19/h2-10,15-16,20-21,24,26,31-33H,11-12,14H2,1H3/t21-,24-,26-,27+,28+/m1/s1
InChIKeyVFDNVPMOISIHNE-GBKKCVIMSA-N
XLogP2.96
TPSA107.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-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-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-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-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile (CID 129138691) is 4-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-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-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-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-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-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](O)[C@H](CNC3CC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-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 VFDNVPMOISIHNE-GBKKCVIMSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-34-22-15-30-16-23-25(22)27(33)26(32)21(14-31-20-11-12-20)24(18-5-3-2-4-6-18)28(27,35-23)19-9-7-17(13-29)8-10-19/h2-10,15-16,20-21,24,26,31-33H,11-12,14H2,1H3/t21-,24-,26-,27+,28+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-12-methoxy-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)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-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 469.54 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S,6R)-4-[(cyclopropylamino)methyl]-2,3-dihydroxy-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 129138691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).