4-[(2S,3R,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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

C28H29N3O4 — CID 129138684

IUPAC4-[(2S,3R,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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](CCN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H29N3O4/c1-31(2)14-13-21-24(19-7-5-4-6-8-19)28(20-11-9-18(15-29)10-12-20)27(33,26(21)32)25-22(34-3)16-30-17-23(25)35-28/h4-12,16-17,21,24,26,32-33H,13-14H2,1-3H3/t21-,24-,26-,27+,28+/m1/s1
InChIKeySVMMJISNDZYPMV-GBKKCVIMSA-N
MW471.56 g/mol
LogP3.16
Rot. Bonds6

About 4-[(2S,3R,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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 129138684) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[(2S,3R,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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 CID129138684
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name4-[(2S,3R,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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](CCN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIInChI=1S/C28H29N3O4/c1-31(2)14-13-21-24(19-7-5-4-6-8-19)28(20-11-9-18(15-29)10-12-20)27(33,26(21)32)25-22(34-3)16-30-17-23(25)35-28/h4-12,16-17,21,24,26,32-33H,13-14H2,1-3H3/t21-,24-,26-,27+,28+/m1/s1
InChIKeySVMMJISNDZYPMV-GBKKCVIMSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,3R,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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 129138684) is 4-[(2S,3R,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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](CCN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2.
What is the InChIKey of 4-[(2S,3R,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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 SVMMJISNDZYPMV-GBKKCVIMSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-31(2)14-13-21-24(19-7-5-4-6-8-19)28(20-11-9-18(15-29)10-12-20)27(33,26(21)32)25-22(34-3)16-30-17-23(25)35-28/h4-12,16-17,21,24,26,32-33H,13-14H2,1-3H3/t21-,24-,26-,27+,28+/m1/s1.
What are the key properties of 4-[(2S,3R,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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 471.56 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4R,5S,6R)-4-[2-(dimethylamino)ethyl]-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 129138684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).