[2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C28H33NO3S2 — CID 23648974

IUPAC[2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCCCc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C28H33NO3S2/c1-29(16-6-5-11-20-9-3-2-4-10-20)23-19-21-14-15-22(23)26(21)32-27(30)28(31,24-12-7-17-33-24)25-13-8-18-34-25/h2-4,7-10,12-13,17-18,21-23,26,31H,5-6,11,14-16,19H2,1H3
InChIKeyWCWYNAZLWINHSG-UHFFFAOYSA-N
MW495.71 g/mol
LogP5.71
Rot. Bonds10

About [2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 23648974) has the molecular formula C28H33NO3S2 and a molecular weight of 495.71 g/mol. Its IUPAC name is [2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID23648974
Molecular FormulaC28H33NO3S2
Molecular Weight495.71 g/mol
Exact Mass495.19
IUPAC Name[2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCCCc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C28H33NO3S2/c1-29(16-6-5-11-20-9-3-2-4-10-20)23-19-21-14-15-22(23)26(21)32-27(30)28(31,24-12-7-17-33-24)25-13-8-18-34-25/h2-4,7-10,12-13,17-18,21-23,26,31H,5-6,11,14-16,19H2,1H3
InChIKeyWCWYNAZLWINHSG-UHFFFAOYSA-N
XLogP5.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 23648974) is [2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCCCc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of [2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is WCWYNAZLWINHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3S2/c1-29(16-6-5-11-20-9-3-2-4-10-20)23-19-21-14-15-22(23)26(21)32-27(30)28(31,24-12-7-17-33-24)25-13-8-18-34-25/h2-4,7-10,12-13,17-18,21-23,26,31H,5-6,11,14-16,19H2,1H3.
What are the key properties of [2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 495.71 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(4-phenylbutyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 23648974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).