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

C25H18N3O5S- — CID 146546635

IUPAC[(2S,3S,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinate
SMILESN#Cc1ccc([C@@]23Oc4cc(C#N)cnc4[C@]2(O)[C@@H](O)[C@H](CS(=O)[O-])[C@H]3c2ccccc2)cc1
InChIInChI=1S/C25H19N3O5S/c26-11-15-6-8-18(9-7-15)25-21(17-4-2-1-3-5-17)19(14-34(31)32)23(29)24(25,30)22-20(33-25)10-16(12-27)13-28-22/h1-10,13,19,21,23,29-30H,14H2,(H,31,32)/p-1/t19-,21-,23+,24+,25+/m1/s1
InChIKeyZPRGWHUCMGPCIP-BRFDOSINSA-M
MW472.50 g/mol
LogP1.95
Rot. Bonds4

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

[(2S,3S,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinate (PubChem CID 146546635) has the molecular formula C25H18N3O5S- and a molecular weight of 472.50 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinate
PubChem CID146546635
Molecular FormulaC25H18N3O5S-
Molecular Weight472.50 g/mol
Exact Mass472.10
IUPAC Name[(2S,3S,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinate
SMILESN#Cc1ccc([C@@]23Oc4cc(C#N)cnc4[C@]2(O)[C@@H](O)[C@H](CS(=O)[O-])[C@H]3c2ccccc2)cc1
InChIInChI=1S/C25H19N3O5S/c26-11-15-6-8-18(9-7-15)25-21(17-4-2-1-3-5-17)19(14-34(31)32)23(29)24(25,30)22-20(33-25)10-16(12-27)13-28-22/h1-10,13,19,21,23,29-30H,14H2,(H,31,32)/p-1/t19-,21-,23+,24+,25+/m1/s1
InChIKeyZPRGWHUCMGPCIP-BRFDOSINSA-M
XLogP1.95
TPSA150.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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

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Related Compounds

(2S,3R,4R,5S,6R)-6-(4-cyanophenyl)-2,3-dihydroxy-10-methoxy-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129138414
4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138420
(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
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
(2S,3S,4R,5S,6R)-10-chloro-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-sulfonamide
CID 129138463
4-[(2R,3R,4R,5S,6R)-2-hydroxy-4-(hydroxymethyl)-12-methoxy-3-(morpholin-4-ylmethyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138476
4-[(2R,3R,4R,5S,6R)-3-[(2,2-difluoroethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138478
4-[(2S,3R,4S,5S,6R)-4-[(tert-butylamino)methyl]-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 129138480
4-[(2S,3R,4S,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-(piperidin-1-ylmethyl)-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138483
(2S,3R,4R,5S,6R)-10-cyano-2,3-dihydroxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide
CID 129138534
4-[(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-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 129138552
4-[(2R,3R,4R,5S,6R)-3-[(dimethylamino)methyl]-2-hydroxy-4-(hydroxymethyl)-12-methoxy-5-phenyl-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-6-yl]benzonitrile
CID 129138597

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinate?
The IUPAC name of [(2S,3S,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinate (CID 146546635) is [(2S,3S,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinate is N#Cc1ccc([C@@]23Oc4cc(C#N)cnc4[C@]2(O)[C@@H](O)[C@H](CS(=O)[O-])[C@H]3c2ccccc2)cc1.
What is the InChIKey of [(2S,3S,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinate?
The InChIKey is ZPRGWHUCMGPCIP-BRFDOSINSA-M. The full InChI is InChI=1S/C25H19N3O5S/c26-11-15-6-8-18(9-7-15)25-21(17-4-2-1-3-5-17)19(14-34(31)32)23(29)24(25,30)22-20(33-25)10-16(12-27)13-28-22/h1-10,13,19,21,23,29-30H,14H2,(H,31,32)/p-1/t19-,21-,23+,24+,25+/m1/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinate?
[(2S,3S,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinate has a molecular weight of 472.50 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-10-cyano-6-(4-cyanophenyl)-2,3-dihydroxy-5-phenyl-7-oxa-12-azatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-4-yl]methanesulfinate is sourced from PubChem (CID 146546635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).