(1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol

C27H32BrNO — CID 2037137

IUPAC(1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol
SMILESCC1(C)C[C@H]2C[C@](C)(CN2CC#CC[C@](O)(c2ccccc2)c2ccccc2Br)C1
InChIInChI=1S/C27H32BrNO/c1-25(2)17-22-18-26(3,19-25)20-29(22)16-10-9-15-27(30,21-11-5-4-6-12-21)23-13-7-8-14-24(23)28/h4-8,11-14,22,30H,15-20H2,1-3H3/t22-,26-,27-/m0/s1
InChIKeyPBIQFUZKYRBPQF-CAVYSCNFSA-N
MW466.46 g/mol
LogP5.98
Rot. Bonds4

About (1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol

(1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol (PubChem CID 2037137) has the molecular formula C27H32BrNO and a molecular weight of 466.46 g/mol. Its IUPAC name is (1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol
PubChem CID2037137
Molecular FormulaC27H32BrNO
Molecular Weight466.46 g/mol
Exact Mass465.17
IUPAC Name(1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol
SMILESCC1(C)C[C@H]2C[C@](C)(CN2CC#CC[C@](O)(c2ccccc2)c2ccccc2Br)C1
InChIInChI=1S/C27H32BrNO/c1-25(2)17-22-18-26(3,19-25)20-29(22)16-10-9-15-27(30,21-11-5-4-6-12-21)23-13-7-8-14-24(23)28/h4-8,11-14,22,30H,15-20H2,1-3H3/t22-,26-,27-/m0/s1
InChIKeyPBIQFUZKYRBPQF-CAVYSCNFSA-N
XLogP5.98
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol 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 (1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol?
The IUPAC name of (1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol (CID 2037137) is (1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol.
What is the SMILES notation for (1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol?
The canonical SMILES for (1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol is CC1(C)C[C@H]2C[C@](C)(CN2CC#CC[C@](O)(c2ccccc2)c2ccccc2Br)C1.
What is the InChIKey of (1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol?
The InChIKey is PBIQFUZKYRBPQF-CAVYSCNFSA-N. The full InChI is InChI=1S/C27H32BrNO/c1-25(2)17-22-18-26(3,19-25)20-29(22)16-10-9-15-27(30,21-11-5-4-6-12-21)23-13-7-8-14-24(23)28/h4-8,11-14,22,30H,15-20H2,1-3H3/t22-,26-,27-/m0/s1.
What are the key properties of (1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol?
(1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol has a molecular weight of 466.46 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromophenyl)-1-phenyl-5-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol is sourced from PubChem (CID 2037137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).