[(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C21H27N3O4 — CID 8921785

IUPAC[(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C21H27N3O4/c25-19(20-10-15-9-16(11-20)13-21(26,12-15)14-20)23-7-5-22(6-8-23)17-1-3-18(4-2-17)24(27)28/h1-4,15-16,26H,5-14H2/t15-,16+,20?,21?
InChIKeyCQHRKNPUTNBJQB-XBLGPDGASA-N
MW385.46 g/mol
LogP2.57
Rot. Bonds3

About [(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 8921785) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID8921785
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
InChIInChI=1S/C21H27N3O4/c25-19(20-10-15-9-16(11-20)13-21(26,12-15)14-20)23-7-5-22(6-8-23)17-1-3-18(4-2-17)24(27)28/h1-4,15-16,26H,5-14H2/t15-,16+,20?,21?
InChIKeyCQHRKNPUTNBJQB-XBLGPDGASA-N
XLogP2.57
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 8921785) is [(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is O=C(N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2.
What is the InChIKey of [(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is CQHRKNPUTNBJQB-XBLGPDGASA-N. The full InChI is InChI=1S/C21H27N3O4/c25-19(20-10-15-9-16(11-20)13-21(26,12-15)14-20)23-7-5-22(6-8-23)17-1-3-18(4-2-17)24(27)28/h1-4,15-16,26H,5-14H2/t15-,16+,20?,21?.
What are the key properties of [(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 385.46 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-hydroxy-1-adamantyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 8921785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).