[(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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Related Compounds

morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone
CID 98146707
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 11918868
1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 2957139
1-adamantyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4205495
(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
N-[1-(adamantane-1-carbonyl)piperidin-4-yl]-4-nitrobenzenesulfonamide
CID 108567239
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
CID 9161129
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070

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).