[2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C27H31NO4S2 — CID 23648980

IUPAC[2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCCOc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C27H31NO4S2/c1-28(14-7-15-31-20-8-3-2-4-9-20)22-18-19-12-13-21(22)25(19)32-26(29)27(30,23-10-5-16-33-23)24-11-6-17-34-24/h2-6,8-11,16-17,19,21-22,25,30H,7,12-15,18H2,1H3
InChIKeyQEJMJNSYCXICOM-UHFFFAOYSA-N
MW497.68 g/mol
LogP5.16
Rot. Bonds10

About [2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 23648980) has the molecular formula C27H31NO4S2 and a molecular weight of 497.68 g/mol. Its IUPAC name is [2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID23648980
Molecular FormulaC27H31NO4S2
Molecular Weight497.68 g/mol
Exact Mass497.17
IUPAC Name[2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCCOc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C27H31NO4S2/c1-28(14-7-15-31-20-8-3-2-4-9-20)22-18-19-12-13-21(22)25(19)32-26(29)27(30,23-10-5-16-33-23)24-11-6-17-34-24/h2-6,8-11,16-17,19,21-22,25,30H,7,12-15,18H2,1H3
InChIKeyQEJMJNSYCXICOM-UHFFFAOYSA-N
XLogP5.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 23648980) is [2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCCOc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of [2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is QEJMJNSYCXICOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S2/c1-28(14-7-15-31-20-8-3-2-4-9-20)22-18-19-12-13-21(22)25(19)32-26(29)27(30,23-10-5-16-33-23)24-11-6-17-34-24/h2-6,8-11,16-17,19,21-22,25,30H,7,12-15,18H2,1H3.
What are the key properties of [2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 497.68 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(3-phenoxypropyl)amino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 23648980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).