[(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate

C24H28N2O2 — CID 8762750

IUPAC[(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate
SMILESCN(C)C[C@@]1(OC(=O)c2ccccc2)CCC[C@](C#N)(c2ccccc2)CC1
InChIInChI=1S/C24H28N2O2/c1-26(2)19-24(28-22(27)20-10-5-3-6-11-20)15-9-14-23(18-25,16-17-24)21-12-7-4-8-13-21/h3-8,10-13H,9,14-17,19H2,1-2H3/t23-,24+/m0/s1
InChIKeyVMXMVTQWWINVBO-BJKOFHAPSA-N
MW376.50 g/mol
LogP4.57
Rot. Bonds5

About [(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate

[(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate (PubChem CID 8762750) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is [(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate.

Molecular Properties

Compound Name[(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate
PubChem CID8762750
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name[(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate
SMILESCN(C)C[C@@]1(OC(=O)c2ccccc2)CCC[C@](C#N)(c2ccccc2)CC1
InChIInChI=1S/C24H28N2O2/c1-26(2)19-24(28-22(27)20-10-5-3-6-11-20)15-9-14-23(18-25,16-17-24)21-12-7-4-8-13-21/h3-8,10-13H,9,14-17,19H2,1-2H3/t23-,24+/m0/s1
InChIKeyVMXMVTQWWINVBO-BJKOFHAPSA-N
XLogP4.57
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate?
The IUPAC name of [(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate (CID 8762750) is [(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate.
What is the SMILES notation for [(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate?
The canonical SMILES for [(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate is CN(C)C[C@@]1(OC(=O)c2ccccc2)CCC[C@](C#N)(c2ccccc2)CC1.
What is the InChIKey of [(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate?
The InChIKey is VMXMVTQWWINVBO-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-26(2)19-24(28-22(27)20-10-5-3-6-11-20)15-9-14-23(18-25,16-17-24)21-12-7-4-8-13-21/h3-8,10-13H,9,14-17,19H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of [(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate?
[(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate has a molecular weight of 376.50 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate is sourced from PubChem (CID 8762750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).