4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline

C34H34N2O2 — CID 127041890

IUPAC4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline
SMILESCCC1CN2CCC1CC2[C@@H](Oc1cc2ccccc2c2ccccc12)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C34H34N2O2/c1-3-22-21-36-17-15-23(22)18-32(36)34(29-14-16-35-31-13-12-25(37-2)20-30(29)31)38-33-19-24-8-4-5-9-26(24)27-10-6-7-11-28(27)33/h4-14,16,19-20,22-23,32,34H,3,15,17-18,21H2,1-2H3/t22?,23?,32?,34-/m0/s1
InChIKeyTWOVHUYOMTVDRB-PPJVJAAASA-N
MW502.66 g/mol
LogP7.79
Rot. Bonds6

About 4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline

4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline (PubChem CID 127041890) has the molecular formula C34H34N2O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline.

Molecular Properties

Compound Name4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline
PubChem CID127041890
Molecular FormulaC34H34N2O2
Molecular Weight502.66 g/mol
Exact Mass502.26
IUPAC Name4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline
SMILESCCC1CN2CCC1CC2[C@@H](Oc1cc2ccccc2c2ccccc12)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C34H34N2O2/c1-3-22-21-36-17-15-23(22)18-32(36)34(29-14-16-35-31-13-12-25(37-2)20-30(29)31)38-33-19-24-8-4-5-9-26(24)27-10-6-7-11-28(27)33/h4-14,16,19-20,22-23,32,34H,3,15,17-18,21H2,1-2H3/t22?,23?,32?,34-/m0/s1
InChIKeyTWOVHUYOMTVDRB-PPJVJAAASA-N
XLogP7.79
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline?
The IUPAC name of 4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline (CID 127041890) is 4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline.
What is the SMILES notation for 4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline?
The canonical SMILES for 4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline is CCC1CN2CCC1CC2[C@@H](Oc1cc2ccccc2c2ccccc12)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline?
The InChIKey is TWOVHUYOMTVDRB-PPJVJAAASA-N. The full InChI is InChI=1S/C34H34N2O2/c1-3-22-21-36-17-15-23(22)18-32(36)34(29-14-16-35-31-13-12-25(37-2)20-30(29)31)38-33-19-24-8-4-5-9-26(24)27-10-6-7-11-28(27)33/h4-14,16,19-20,22-23,32,34H,3,15,17-18,21H2,1-2H3/t22?,23?,32?,34-/m0/s1.
What are the key properties of 4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline?
4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline has a molecular weight of 502.66 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenanthren-9-yloxymethyl]-6-methoxyquinoline is sourced from PubChem (CID 127041890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).