(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile

C28H26N4O4 — CID 129138529

IUPAC(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
SMILESCOc1nc(C#N)cc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H26N4O4/c1-32(2)16-21-23(18-7-5-4-6-8-18)28(19-11-9-17(14-29)10-12-19)27(34,25(21)33)24-22(36-28)13-20(15-30)31-26(24)35-3/h4-13,21,23,25,33-34H,16H2,1-3H3/t21-,23-,25-,27+,28+/m1/s1
InChIKeyFMECOZQKIKZEPQ-ZCUPJGDISA-N
MW482.54 g/mol
LogP2.65
Rot. Bonds5

About (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile

(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile (PubChem CID 129138529) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
PubChem CID129138529
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile
SMILESCOc1nc(C#N)cc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H26N4O4/c1-32(2)16-21-23(18-7-5-4-6-8-18)28(19-11-9-17(14-29)10-12-19)27(34,25(21)33)24-22(36-28)13-20(15-30)31-26(24)35-3/h4-13,21,23,25,33-34H,16H2,1-3H3/t21-,23-,25-,27+,28+/m1/s1
InChIKeyFMECOZQKIKZEPQ-ZCUPJGDISA-N
XLogP2.65
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?
The IUPAC name of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile (CID 129138529) is (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile is COc1nc(C#N)cc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?
The InChIKey is FMECOZQKIKZEPQ-ZCUPJGDISA-N. The full InChI is InChI=1S/C28H26N4O4/c1-32(2)16-21-23(18-7-5-4-6-8-18)28(19-11-9-17(14-29)10-12-19)27(34,25(21)33)24-22(36-28)13-20(15-30)31-26(24)35-3/h4-13,21,23,25,33-34H,16H2,1-3H3/t21-,23-,25-,27+,28+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile?
(2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile has a molecular weight of 482.54 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(4-cyanophenyl)-4-[(dimethylamino)methyl]-2,3-dihydroxy-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-10-carbonitrile is sourced from PubChem (CID 129138529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).