(3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol

C25H37NO — CID 98342121

IUPAC(3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2CC#CC[C@](O)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C25H37NO/c1-22(2,3)25(27,20-12-8-7-9-13-20)14-10-11-15-26-19-24(6)17-21(26)16-23(4,5)18-24/h7-9,12-13,21,27H,14-19H2,1-6H3/t21-,24+,25+/m1/s1
InChIKeyFMISKHXPDOXXJM-ZODMCCGTSA-N
MW367.58 g/mol
LogP5.21
Rot. Bonds3

About (3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol

(3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol (PubChem CID 98342121) has the molecular formula C25H37NO and a molecular weight of 367.58 g/mol. Its IUPAC name is (3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol.

Molecular Properties

Compound Name(3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol
PubChem CID98342121
Molecular FormulaC25H37NO
Molecular Weight367.58 g/mol
Exact Mass367.29
IUPAC Name(3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol
SMILESCC1(C)C[C@@H]2C[C@](C)(CN2CC#CC[C@](O)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C25H37NO/c1-22(2,3)25(27,20-12-8-7-9-13-20)14-10-11-15-26-19-24(6)17-21(26)16-23(4,5)18-24/h7-9,12-13,21,27H,14-19H2,1-6H3/t21-,24+,25+/m1/s1
InChIKeyFMISKHXPDOXXJM-ZODMCCGTSA-N
XLogP5.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol?
The IUPAC name of (3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol (CID 98342121) is (3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol.
What is the SMILES notation for (3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol?
The canonical SMILES for (3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol is CC1(C)C[C@@H]2C[C@](C)(CN2CC#CC[C@](O)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of (3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol?
The InChIKey is FMISKHXPDOXXJM-ZODMCCGTSA-N. The full InChI is InChI=1S/C25H37NO/c1-22(2,3)25(27,20-12-8-7-9-13-20)14-10-11-15-26-19-24(6)17-21(26)16-23(4,5)18-24/h7-9,12-13,21,27H,14-19H2,1-6H3/t21-,24+,25+/m1/s1.
What are the key properties of (3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol?
(3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol has a molecular weight of 367.58 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-dimethyl-3-phenyl-7-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]hept-5-yn-3-ol is sourced from PubChem (CID 98342121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).