6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C24H30N2O3 — CID 101209013

IUPAC6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCCCCCNCc1ccc(O)c2ncccc12)C1CC2C=CC1C2
InChIInChI=1S/C24H30N2O3/c27-22-10-9-19(20-6-5-12-26-23(20)22)16-25-11-3-1-2-4-13-29-24(28)21-15-17-7-8-18(21)14-17/h5-10,12,17-18,21,25,27H,1-4,11,13-16H2
InChIKeyRFUUJILXAKBXIO-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.35
Rot. Bonds10

About 6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101209013) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101209013
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCCCCCCNCc1ccc(O)c2ncccc12)C1CC2C=CC1C2
InChIInChI=1S/C24H30N2O3/c27-22-10-9-19(20-6-5-12-26-23(20)22)16-25-11-3-1-2-4-13-29-24(28)21-15-17-7-8-18(21)14-17/h5-10,12,17-18,21,25,27H,1-4,11,13-16H2
InChIKeyRFUUJILXAKBXIO-UHFFFAOYSA-N
XLogP4.35
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101209013) is 6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCCCCCCNCc1ccc(O)c2ncccc12)C1CC2C=CC1C2.
What is the InChIKey of 6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is RFUUJILXAKBXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c27-22-10-9-19(20-6-5-12-26-23(20)22)16-25-11-3-1-2-4-13-29-24(28)21-15-17-7-8-18(21)14-17/h5-10,12,17-18,21,25,27H,1-4,11,13-16H2.
What are the key properties of 6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8-hydroxyquinolin-5-yl)methylamino]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101209013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).