2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone

C27H38N4O3 — CID 2951905

IUPAC2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIInChI=1S/C27H38N4O3/c32-26(19-27-16-20-12-21(17-27)14-22(13-20)18-27)30-10-8-28(9-11-30)23-4-5-24(31(33)34)25(15-23)29-6-2-1-3-7-29/h4-5,15,20-22H,1-3,6-14,16-19H2
InChIKeyZASMDTYWDZPVLR-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.84
Rot. Bonds5

About 2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone

2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone (PubChem CID 2951905) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
PubChem CID2951905
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIInChI=1S/C27H38N4O3/c32-26(19-27-16-20-12-21(17-27)14-22(13-20)18-27)30-10-8-28(9-11-30)23-4-5-24(31(33)34)25(15-23)29-6-2-1-3-7-29/h4-5,15,20-22H,1-3,6-14,16-19H2
InChIKeyZASMDTYWDZPVLR-UHFFFAOYSA-N
XLogP4.84
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 2979481
1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2867505
2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2974991
(4-bromophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887650
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
5-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 154929721
(2,5-dichlorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2972663
N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7921292
2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde
CID 87381804
(5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 166792027

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone (CID 2951905) is 2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone is O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1.
What is the InChIKey of 2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The InChIKey is ZASMDTYWDZPVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c32-26(19-27-16-20-12-21(17-27)14-22(13-20)18-27)30-10-8-28(9-11-30)23-4-5-24(31(33)34)25(15-23)29-6-2-1-3-7-29/h4-5,15,20-22H,1-3,6-14,16-19H2.
What are the key properties of 2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone has a molecular weight of 466.63 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2951905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).