[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate

C31H33NO4 — CID 71044095

IUPAC[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate
SMILESCN(CCCc1ccccc1)C1CC2CCC1C2OC(=O)C1(O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C31H33NO4/c1-32(19-9-12-21-10-3-2-4-11-21)26-20-22-17-18-23(26)29(22)36-30(33)31(34)24-13-5-7-15-27(24)35-28-16-8-6-14-25(28)31/h2-8,10-11,13-16,22-23,26,29,34H,9,12,17-20H2,1H3
InChIKeyQVTOKJNRRVNLTJ-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.30
Rot. Bonds7

About [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate

[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate (PubChem CID 71044095) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate.

Molecular Properties

Compound Name[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate
PubChem CID71044095
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate
SMILESCN(CCCc1ccccc1)C1CC2CCC1C2OC(=O)C1(O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C31H33NO4/c1-32(19-9-12-21-10-3-2-4-11-21)26-20-22-17-18-23(26)29(22)36-30(33)31(34)24-13-5-7-15-27(24)35-28-16-8-6-14-25(28)31/h2-8,10-11,13-16,22-23,26,29,34H,9,12,17-20H2,1H3
InChIKeyQVTOKJNRRVNLTJ-UHFFFAOYSA-N
XLogP5.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate?
The IUPAC name of [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate (CID 71044095) is [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate.
What is the SMILES notation for [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate?
The canonical SMILES for [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate is CN(CCCc1ccccc1)C1CC2CCC1C2OC(=O)C1(O)c2ccccc2Oc2ccccc21.
What is the InChIKey of [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate?
The InChIKey is QVTOKJNRRVNLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-32(19-9-12-21-10-3-2-4-11-21)26-20-22-17-18-23(26)29(22)36-30(33)31(34)24-13-5-7-15-27(24)35-28-16-8-6-14-25(28)31/h2-8,10-11,13-16,22-23,26,29,34H,9,12,17-20H2,1H3.
What are the key properties of [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate?
[2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate has a molecular weight of 483.61 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(3-phenylpropyl)amino]-7-bicyclo[2.2.1]heptanyl] 9-hydroxyxanthene-9-carboxylate is sourced from PubChem (CID 71044095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).