[7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

C30H39NO4 — CID 163916842

IUPAC[7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OC1CC2CCC1C2NCCCOc1ccccc1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C30H39NO4/c32-29(30(33,23-11-4-1-5-12-23)24-13-6-2-7-14-24)35-27-21-22-17-18-26(27)28(22)31-19-10-20-34-25-15-8-3-9-16-25/h1,3-5,8-9,11-12,15-16,22,24,26-28,31,33H,2,6-7,10,13-14,17-21H2
InChIKeyQWZQVZKKFVFDJN-UHFFFAOYSA-N
MW477.65 g/mol
LogP5.22
Rot. Bonds10

About [7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

[7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 163916842) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is [7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID163916842
Molecular FormulaC30H39NO4
Molecular Weight477.65 g/mol
Exact Mass477.29
IUPAC Name[7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OC1CC2CCC1C2NCCCOc1ccccc1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C30H39NO4/c32-29(30(33,23-11-4-1-5-12-23)24-13-6-2-7-14-24)35-27-21-22-17-18-26(27)28(22)31-19-10-20-34-25-15-8-3-9-16-25/h1,3-5,8-9,11-12,15-16,22,24,26-28,31,33H,2,6-7,10,13-14,17-21H2
InChIKeyQWZQVZKKFVFDJN-UHFFFAOYSA-N
XLogP5.22
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 163916842) is [7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is O=C(OC1CC2CCC1C2NCCCOc1ccccc1)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of [7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is QWZQVZKKFVFDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO4/c32-29(30(33,23-11-4-1-5-12-23)24-13-6-2-7-14-24)35-27-21-22-17-18-26(27)28(22)31-19-10-20-34-25-15-8-3-9-16-25/h1,3-5,8-9,11-12,15-16,22,24,26-28,31,33H,2,6-7,10,13-14,17-21H2.
What are the key properties of [7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 477.65 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-phenoxypropylamino)-2-bicyclo[2.2.1]heptanyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 163916842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).