4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile

C26H24ClN3O3 — CID 129138461

IUPAC4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
SMILESCN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H24ClN3O3/c1-30(2)15-20-22(17-6-4-3-5-7-17)26(18-10-8-16(13-28)9-11-18)25(32,24(20)31)23-21(33-26)12-19(27)14-29-23/h3-12,14,20,22,24,31-32H,15H2,1-2H3/t20-,22-,24-,25+,26+/m1/s1
InChIKeyZAGNMBIMBVQRMD-UDEWMYPQSA-N
MW461.95 g/mol
LogP3.42
Rot. Bonds4

About 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile

4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (PubChem CID 129138461) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
PubChem CID129138461
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile
SMILESCN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C26H24ClN3O3/c1-30(2)15-20-22(17-6-4-3-5-7-17)26(18-10-8-16(13-28)9-11-18)25(32,24(20)31)23-21(33-26)12-19(27)14-29-23/h3-12,14,20,22,24,31-32H,15H2,1-2H3/t20-,22-,24-,25+,26+/m1/s1
InChIKeyZAGNMBIMBVQRMD-UDEWMYPQSA-N
XLogP3.42
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-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)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile (CID 129138461) is 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile is CN(C)C[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
The InChIKey is ZAGNMBIMBVQRMD-UDEWMYPQSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-30(2)15-20-22(17-6-4-3-5-7-17)26(18-10-8-16(13-28)9-11-18)25(32,24(20)31)23-21(33-26)12-19(27)14-29-23/h3-12,14,20,22,24,31-32H,15H2,1-2H3/t20-,22-,24-,25+,26+/m1/s1.
What are the key properties of 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile?
4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile has a molecular weight of 461.95 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4S,5S,6R)-10-chloro-4-[(dimethylamino)methyl]-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-6-yl]benzonitrile is sourced from PubChem (CID 129138461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).