[(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide

C34H49N3O6S — CID 11028565

IUPAC[(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide
SMILESCOc1ccc([C@H]2C[C@@H](O[C@@H]3C[C@H]4CC[C@]3(CS(=O)(=O)N(C3CCCCC3)C3CCCCC3)C4(C)C)O[N+](=O)C2=C=[N-])cc1
InChIInChI=1S/C34H49N3O6S/c1-33(2)25-18-19-34(33,23-44(39,40)36(26-10-6-4-7-11-26)27-12-8-5-9-13-27)31(20-25)42-32-21-29(30(22-35)37(38)43-32)24-14-16-28(41-3)17-15-24/h14-17,25-27,29,31-32H,4-13,18-21,23H2,1-3H3/t25-,29-,31-,32+,34-/m1/s1
InChIKeyRSLDPHPVQVYFIC-SIZPVSJZSA-N
MW627.85 g/mol
LogP6.85
Rot. Bonds9

About [(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide

[(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide (PubChem CID 11028565) has the molecular formula C34H49N3O6S and a molecular weight of 627.85 g/mol. Its IUPAC name is [(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide.

Molecular Properties

Compound Name[(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide
PubChem CID11028565
Molecular FormulaC34H49N3O6S
Molecular Weight627.85 g/mol
Exact Mass627.33
IUPAC Name[(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide
SMILESCOc1ccc([C@H]2C[C@@H](O[C@@H]3C[C@H]4CC[C@]3(CS(=O)(=O)N(C3CCCCC3)C3CCCCC3)C4(C)C)O[N+](=O)C2=C=[N-])cc1
InChIInChI=1S/C34H49N3O6S/c1-33(2)25-18-19-34(33,23-44(39,40)36(26-10-6-4-7-11-26)27-12-8-5-9-13-27)31(20-25)42-32-21-29(30(22-35)37(38)43-32)24-14-16-28(41-3)17-15-24/h14-17,25-27,29,31-32H,4-13,18-21,23H2,1-3H3/t25-,29-,31-,32+,34-/m1/s1
InChIKeyRSLDPHPVQVYFIC-SIZPVSJZSA-N
XLogP6.85
TPSA107.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.85
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide with MolForge

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Related Compounds

[(4R,6R)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxo-4-phenyloxazinan-2-ium-3-ylidene]methylideneazanide
CID 10995574
[(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxo-4-phenyloxazinan-2-ium-3-ylidene]methylideneazanide
CID 11767165
[(4R,6R)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide
CID 101113294
N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6S)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 135466986
N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6S)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 135496773
N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-2-oxo-4-phenyloxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 135507704
N,N-dicyclohexyl-1-[(1S,2R,4R)-2-[(4R,6R)-3-(iminomethylidene)-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonamide
CID 136859868

Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide?
The IUPAC name of [(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide (CID 11028565) is [(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide.
What is the SMILES notation for [(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide?
The canonical SMILES for [(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide is COc1ccc([C@H]2C[C@@H](O[C@@H]3C[C@H]4CC[C@]3(CS(=O)(=O)N(C3CCCCC3)C3CCCCC3)C4(C)C)O[N+](=O)C2=C=[N-])cc1.
What is the InChIKey of [(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide?
The InChIKey is RSLDPHPVQVYFIC-SIZPVSJZSA-N. The full InChI is InChI=1S/C34H49N3O6S/c1-33(2)25-18-19-34(33,23-44(39,40)36(26-10-6-4-7-11-26)27-12-8-5-9-13-27)31(20-25)42-32-21-29(30(22-35)37(38)43-32)24-14-16-28(41-3)17-15-24/h14-17,25-27,29,31-32H,4-13,18-21,23H2,1-3H3/t25-,29-,31-,32+,34-/m1/s1.
What are the key properties of [(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide?
[(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide has a molecular weight of 627.85 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-(4-methoxyphenyl)-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide is sourced from PubChem (CID 11028565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).