3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one

C24H31NO2 — CID 98331807

IUPAC3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccc(C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)cc2)C1
InChIInChI=1S/C24H31NO2/c1-22(2)13-20(8-21(26)14-22)25-19-5-3-18(4-6-19)23-9-16-7-17(10-23)12-24(27,11-16)15-23/h3-6,8,16-17,25,27H,7,9-15H2,1-2H3/t16-,17-,23?,24?/m1/s1
InChIKeyRXVHZEQPUATCGF-WADIDORASA-N
MW365.52 g/mol
LogP4.95
Rot. Bonds3

About 3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one

3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 98331807) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID98331807
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccc(C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)cc2)C1
InChIInChI=1S/C24H31NO2/c1-22(2)13-20(8-21(26)14-22)25-19-5-3-18(4-6-19)23-9-16-7-17(10-23)12-24(27,11-16)15-23/h3-6,8,16-17,25,27H,7,9-15H2,1-2H3/t16-,17-,23?,24?/m1/s1
InChIKeyRXVHZEQPUATCGF-WADIDORASA-N
XLogP4.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one (CID 98331807) is 3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Nc2ccc(C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)cc2)C1.
What is the InChIKey of 3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is RXVHZEQPUATCGF-WADIDORASA-N. The full InChI is InChI=1S/C24H31NO2/c1-22(2)13-20(8-21(26)14-22)25-19-5-3-18(4-6-19)23-9-16-7-17(10-23)12-24(27,11-16)15-23/h3-6,8,16-17,25,27H,7,9-15H2,1-2H3/t16-,17-,23?,24?/m1/s1.
What are the key properties of 3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one?
3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 365.52 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5R,7R)-3-hydroxy-1-adamantyl]anilino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 98331807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).