(2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

C27H22N4O4 — CID 129138428

IUPAC(2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(C#N)cc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H22N4O4/c1-31(2)25(33)21-22(18-6-4-3-5-7-18)27(19-10-8-16(13-28)9-11-19)26(34,24(21)32)23-20(35-27)12-17(14-29)15-30-23/h3-12,15,21-22,24,32,34H,1-2H3/t21-,22-,24-,26+,27+/m1/s1
InChIKeyXGXIGDFPKRTOFQ-PXIJUOARSA-N
MW466.50 g/mol
LogP2.16
Rot. Bonds3

About (2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

(2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (PubChem CID 129138428) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
PubChem CID129138428
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name(2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
SMILESCN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(C#N)cc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C27H22N4O4/c1-31(2)25(33)21-22(18-6-4-3-5-7-18)27(19-10-8-16(13-28)9-11-19)26(34,24(21)32)23-20(35-27)12-17(14-29)15-30-23/h3-12,15,21-22,24,32,34H,1-2H3/t21-,22-,24-,26+,27+/m1/s1
InChIKeyXGXIGDFPKRTOFQ-PXIJUOARSA-N
XLogP2.16
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The IUPAC name of (2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide (CID 129138428) is (2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The canonical SMILES for (2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is CN(C)C(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(C#N)cc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
The InChIKey is XGXIGDFPKRTOFQ-PXIJUOARSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-31(2)25(33)21-22(18-6-4-3-5-7-18)27(19-10-8-16(13-28)9-11-19)26(34,24(21)32)23-20(35-27)12-17(14-29)15-30-23/h3-12,15,21-22,24,32,34H,1-2H3/t21-,22-,24-,26+,27+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide?
(2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide is sourced from PubChem (CID 129138428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).