(2S,3R,4S,5S,6R)-6-(4-chlorophenyl)-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

C27H26ClN3O4 — CID 129138848

IUPAC(2S,3R,4S,5S,6R)-6-(4-chlorophenyl)-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(Cl)cc1)O2
InChIInChI=1S/C27H26ClN3O4/c1-31(2)15-20-22(16-7-5-4-6-8-16)27(17-9-11-18(28)12-10-17)26(33,24(20)32)23-21(35-27)13-19(14-29)30-25(23)34-3/h4-13,20,22,24,32-33H,15H2,1-3H3/t20-,22-,24-,26+,27+/m1/s1
InChIKeyCSKRJXANYRRVGN-HWMMJBNOSA-N
MW491.98 g/mol
LogP3.43
Rot. Bonds5

About (2S,3R,4S,5S,6R)-6-(4-chlorophenyl)-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-chlorophenyl)-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 129138848) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-(4-chlorophenyl)-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-chlorophenyl)-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 CID129138848
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name(2S,3R,4S,5S,6R)-6-(4-chlorophenyl)-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(Cl)cc1)O2
InChIInChI=1S/C27H26ClN3O4/c1-31(2)15-20-22(16-7-5-4-6-8-16)27(17-9-11-18(28)12-10-17)26(33,24(20)32)23-21(35-27)13-19(14-29)30-25(23)34-3/h4-13,20,22,24,32-33H,15H2,1-3H3/t20-,22-,24-,26+,27+/m1/s1
InChIKeyCSKRJXANYRRVGN-HWMMJBNOSA-N
XLogP3.43
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,5S,6R)-6-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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 129138848) is (2S,3R,4S,5S,6R)-6-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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(Cl)cc1)O2.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-(4-chlorophenyl)-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 CSKRJXANYRRVGN-HWMMJBNOSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c1-31(2)15-20-22(16-7-5-4-6-8-16)27(17-9-11-18(28)12-10-17)26(33,24(20)32)23-21(35-27)13-19(14-29)30-25(23)34-3/h4-13,20,22,24,32-33H,15H2,1-3H3/t20-,22-,24-,26+,27+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-(4-chlorophenyl)-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-chlorophenyl)-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 491.98 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-(4-chlorophenyl)-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 129138848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).