(1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane

C21H25N — CID 10851141

IUPAC(1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane
SMILESC[C@]12CCC[C@H](C1)C(c1ccccc1)NC2c1ccccc1
InChIInChI=1S/C21H25N/c1-21-14-8-13-18(15-21)19(16-9-4-2-5-10-16)22-20(21)17-11-6-3-7-12-17/h2-7,9-12,18-20,22H,8,13-15H2,1H3/t18-,19?,20?,21+/m1/s1
InChIKeyDENJKFOHTUMCNP-UEKLYDJUSA-N
MW291.44 g/mol
LogP5.27
Rot. Bonds2

About (1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane

(1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane (PubChem CID 10851141) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is (1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane
PubChem CID10851141
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name(1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane
SMILESC[C@]12CCC[C@H](C1)C(c1ccccc1)NC2c1ccccc1
InChIInChI=1S/C21H25N/c1-21-14-8-13-18(15-21)19(16-9-4-2-5-10-16)22-20(21)17-11-6-3-7-12-17/h2-7,9-12,18-20,22H,8,13-15H2,1H3/t18-,19?,20?,21+/m1/s1
InChIKeyDENJKFOHTUMCNP-UEKLYDJUSA-N
XLogP5.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane (CID 10851141) is (1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane is C[C@]12CCC[C@H](C1)C(c1ccccc1)NC2c1ccccc1.
What is the InChIKey of (1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane?
The InChIKey is DENJKFOHTUMCNP-UEKLYDJUSA-N. The full InChI is InChI=1S/C21H25N/c1-21-14-8-13-18(15-21)19(16-9-4-2-5-10-16)22-20(21)17-11-6-3-7-12-17/h2-7,9-12,18-20,22H,8,13-15H2,1H3/t18-,19?,20?,21+/m1/s1.
What are the key properties of (1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane?
(1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane has a molecular weight of 291.44 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-methyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 10851141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).