[2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C28H30N2O4S2 — CID 69175515

IUPAC[2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCCOc1ccc(C#N)cc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C28H30N2O4S2/c1-30(13-4-14-33-21-10-7-19(18-29)8-11-21)23-17-20-9-12-22(23)26(20)34-27(31)28(32,24-5-2-15-35-24)25-6-3-16-36-25/h2-3,5-8,10-11,15-16,20,22-23,26,32H,4,9,12-14,17H2,1H3
InChIKeyAQNZOOCMYLMLPQ-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.03
Rot. Bonds10

About [2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 69175515) has the molecular formula C28H30N2O4S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is [2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID69175515
Molecular FormulaC28H30N2O4S2
Molecular Weight522.69 g/mol
Exact Mass522.16
IUPAC Name[2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESCN(CCCOc1ccc(C#N)cc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C28H30N2O4S2/c1-30(13-4-14-33-21-10-7-19(18-29)8-11-21)23-17-20-9-12-22(23)26(20)34-27(31)28(32,24-5-2-15-35-24)25-6-3-16-36-25/h2-3,5-8,10-11,15-16,20,22-23,26,32H,4,9,12-14,17H2,1H3
InChIKeyAQNZOOCMYLMLPQ-UHFFFAOYSA-N
XLogP5.03
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 69175515) is [2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is CN(CCCOc1ccc(C#N)cc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of [2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is AQNZOOCMYLMLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S2/c1-30(13-4-14-33-21-10-7-19(18-29)8-11-21)23-17-20-9-12-22(23)26(20)34-27(31)28(32,24-5-2-15-35-24)25-6-3-16-36-25/h2-3,5-8,10-11,15-16,20,22-23,26,32H,4,9,12-14,17H2,1H3.
What are the key properties of [2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 522.69 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-cyanophenoxy)propyl-methylamino]-7-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 69175515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).