[(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate

C28H31NO5S — CID 71749755

IUPAC[(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate
SMILES[2H]C([2H])(Oc1ccc([C@@H]2c3ccc(OS(=O)(=O)O)cc3CC[C@@H]2c2ccccc2)cc1)C([2H])([2H])N1CCCC1
InChIInChI=1S/C28H31NO5S/c30-35(31,32)34-25-13-15-27-23(20-25)10-14-26(21-6-2-1-3-7-21)28(27)22-8-11-24(12-9-22)33-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28H,4-5,10,14,16-19H2,(H,30,31,32)/t26-,28+/m1/s1/i18D2,19D2
InChIKeyNXQINUGCNDMKEW-NXOFZFLXSA-N
MW497.65 g/mol
LogP5.20
Rot. Bonds8

About [(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate

[(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate (PubChem CID 71749755) has the molecular formula C28H31NO5S and a molecular weight of 497.65 g/mol. Its IUPAC name is [(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate
PubChem CID71749755
Molecular FormulaC28H31NO5S
Molecular Weight497.65 g/mol
Exact Mass497.22
IUPAC Name[(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate
SMILES[2H]C([2H])(Oc1ccc([C@@H]2c3ccc(OS(=O)(=O)O)cc3CC[C@@H]2c2ccccc2)cc1)C([2H])([2H])N1CCCC1
InChIInChI=1S/C28H31NO5S/c30-35(31,32)34-25-13-15-27-23(20-25)10-14-26(21-6-2-1-3-7-21)28(27)22-8-11-24(12-9-22)33-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28H,4-5,10,14,16-19H2,(H,30,31,32)/t26-,28+/m1/s1/i18D2,19D2
InChIKeyNXQINUGCNDMKEW-NXOFZFLXSA-N
XLogP5.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate?
The IUPAC name of [(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate (CID 71749755) is [(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate.
What is the SMILES notation for [(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate?
The canonical SMILES for [(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate is [2H]C([2H])(Oc1ccc([C@@H]2c3ccc(OS(=O)(=O)O)cc3CC[C@@H]2c2ccccc2)cc1)C([2H])([2H])N1CCCC1.
What is the InChIKey of [(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate?
The InChIKey is NXQINUGCNDMKEW-NXOFZFLXSA-N. The full InChI is InChI=1S/C28H31NO5S/c30-35(31,32)34-25-13-15-27-23(20-25)10-14-26(21-6-2-1-3-7-21)28(27)22-8-11-24(12-9-22)33-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28H,4-5,10,14,16-19H2,(H,30,31,32)/t26-,28+/m1/s1/i18D2,19D2.
What are the key properties of [(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate?
[(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate has a molecular weight of 497.65 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-6-phenyl-5-[4-(1,1,2,2-tetradeuterio-2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl] hydrogen sulfate is sourced from PubChem (CID 71749755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).