(1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol

C27H32BrNO — CID 98166255

IUPAC(1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,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)c2ccc(Br)cc2)C1
InChIInChI=1S/C27H32BrNO/c1-25(2)17-24-18-26(3,19-25)20-29(24)16-8-7-15-27(30,21-9-5-4-6-10-21)22-11-13-23(28)14-12-22/h4-6,9-14,24,30H,15-20H2,1-3H3/t24-,26+,27+/m0/s1
InChIKeyFTZWVSCJAFFKKR-WYMJOSIYSA-N
MW466.46 g/mol
LogP5.98
Rot. Bonds4

About (1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol

(1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol (PubChem CID 98166255) has the molecular formula C27H32BrNO and a molecular weight of 466.46 g/mol. Its IUPAC name is (1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol.

Molecular Properties

Compound Name(1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol
PubChem CID98166255
Molecular FormulaC27H32BrNO
Molecular Weight466.46 g/mol
Exact Mass465.17
IUPAC Name(1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,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)c2ccc(Br)cc2)C1
InChIInChI=1S/C27H32BrNO/c1-25(2)17-24-18-26(3,19-25)20-29(24)16-8-7-15-27(30,21-9-5-4-6-10-21)22-11-13-23(28)14-12-22/h4-6,9-14,24,30H,15-20H2,1-3H3/t24-,26+,27+/m0/s1
InChIKeyFTZWVSCJAFFKKR-WYMJOSIYSA-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 (1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol?
The IUPAC name of (1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol (CID 98166255) is (1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol.
What is the SMILES notation for (1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol?
The canonical SMILES for (1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,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)c2ccc(Br)cc2)C1.
What is the InChIKey of (1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol?
The InChIKey is FTZWVSCJAFFKKR-WYMJOSIYSA-N. The full InChI is InChI=1S/C27H32BrNO/c1-25(2)17-24-18-26(3,19-25)20-29(24)16-8-7-15-27(30,21-9-5-4-6-10-21)22-11-13-23(28)14-12-22/h4-6,9-14,24,30H,15-20H2,1-3H3/t24-,26+,27+/m0/s1.
What are the key properties of (1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol?
(1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,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 (1R)-1-(4-bromophenyl)-1-phenyl-5-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]pent-3-yn-1-ol is sourced from PubChem (CID 98166255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).