[(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

C33H47N3O5S — CID 10995574

IUPAC[(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
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](O[C@H]1C[C@H](c3ccccc3)C(=C=[N-])[N+](=O)O1)C2
InChIInChI=1S/C33H47N3O5S/c1-32(2)25-18-19-33(32,23-42(38,39)35(26-14-8-4-9-15-26)27-16-10-5-11-17-27)30(20-25)40-31-21-28(24-12-6-3-7-13-24)29(22-34)36(37)41-31/h3,6-7,12-13,25-28,30-31H,4-5,8-11,14-21,23H2,1-2H3/t25-,28-,30-,31-,33-/m1/s1
InChIKeyFQWBDDNDHKMNIL-KEKZQYKISA-N
MW597.82 g/mol
LogP6.84
Rot. Bonds8

About [(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

[(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 (PubChem CID 10995574) has the molecular formula C33H47N3O5S and a molecular weight of 597.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10995574
Molecular FormulaC33H47N3O5S
Molecular Weight597.82 g/mol
Exact Mass597.32
IUPAC Name[(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
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](O[C@H]1C[C@H](c3ccccc3)C(=C=[N-])[N+](=O)O1)C2
InChIInChI=1S/C33H47N3O5S/c1-32(2)25-18-19-33(32,23-42(38,39)35(26-14-8-4-9-15-26)27-16-10-5-11-17-27)30(20-25)40-31-21-28(24-12-6-3-7-13-24)29(22-34)36(37)41-31/h3,6-7,12-13,25-28,30-31H,4-5,8-11,14-21,23H2,1-2H3/t25-,28-,30-,31-,33-/m1/s1
InChIKeyFQWBDDNDHKMNIL-KEKZQYKISA-N
XLogP6.84
TPSA98.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.82
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(4R,6R)-4-(4-chlorophenyl)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide
CID 10897491
[(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
[(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,6S)-4-(4-chlorophenyl)-6-[[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxooxazinan-2-ium-3-ylidene]methylideneazanide
CID 11966633
[(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
1-[(1S,2R,4R)-2-[(4R,6S)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide
CID 135476065
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
1-[(1S,2R,4R)-2-[(4R,6R)-4-(4-chlorophenyl)-3-(iminomethylidene)-2-oxooxazinan-2-ium-6-yl]oxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N,N-dicyclohexylmethanesulfonamide
CID 135545234
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,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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N(C1CCCCC1)C1CCCCC1)[C@H](O[C@H]1C[C@H](c3ccccc3)C(=C=[N-])[N+](=O)O1)C2.
What is the InChIKey of [(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?
The InChIKey is FQWBDDNDHKMNIL-KEKZQYKISA-N. The full InChI is InChI=1S/C33H47N3O5S/c1-32(2)25-18-19-33(32,23-42(38,39)35(26-14-8-4-9-15-26)27-16-10-5-11-17-27)30(20-25)40-31-21-28(24-12-6-3-7-13-24)29(22-34)36(37)41-31/h3,6-7,12-13,25-28,30-31H,4-5,8-11,14-21,23H2,1-2H3/t25-,28-,30-,31-,33-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 597.82 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10995574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).