1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H30N2O3 — CID 164615248

IUPAC1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(OC2CC2)cc1
InChIInChI=1S/C26H30N2O3/c29-26(31-24-17-27-14-11-19(24)12-15-27)28-16-13-18-3-1-2-4-23(18)25(28)20-5-7-21(8-6-20)30-22-9-10-22/h1-8,19,22,24-25H,9-17H2/t24?,25-/m0/s1
InChIKeyUOQNVTPYCMAUHM-BBMPLOMVSA-N
MW418.54 g/mol
LogP4.41
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 164615248) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID164615248
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(OC2CC2)cc1
InChIInChI=1S/C26H30N2O3/c29-26(31-24-17-27-14-11-19(24)12-15-27)28-16-13-18-3-1-2-4-23(18)25(28)20-5-7-21(8-6-20)30-22-9-10-22/h1-8,19,22,24-25H,9-17H2/t24?,25-/m0/s1
InChIKeyUOQNVTPYCMAUHM-BBMPLOMVSA-N
XLogP4.41
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 164615248) is 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C(OC1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccc(OC2CC2)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UOQNVTPYCMAUHM-BBMPLOMVSA-N. The full InChI is InChI=1S/C26H30N2O3/c29-26(31-24-17-27-14-11-19(24)12-15-27)28-16-13-18-3-1-2-4-23(18)25(28)20-5-7-21(8-6-20)30-22-9-10-22/h1-8,19,22,24-25H,9-17H2/t24?,25-/m0/s1.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-cyclopropyloxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 164615248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).