[4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone

C26H31N3O5 — CID 4766134

IUPAC[4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C26H31N3O5/c30-25(24-6-5-23(34-24)17-33-22-3-1-21(2-4-22)29(31)32)27-7-9-28(10-8-27)26-14-18-11-19(15-26)13-20(12-18)16-26/h1-6,18-20H,7-17H2
InChIKeyAJUSRDDPUBVFNX-UHFFFAOYSA-N
MW465.55 g/mol
LogP4.49
Rot. Bonds6

About [4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone

[4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone (PubChem CID 4766134) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is [4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
PubChem CID4766134
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name[4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C26H31N3O5/c30-25(24-6-5-23(34-24)17-33-22-3-1-21(2-4-22)29(31)32)27-7-9-28(10-8-27)26-14-18-11-19(15-26)13-20(12-18)16-26/h1-6,18-20H,7-17H2
InChIKeyAJUSRDDPUBVFNX-UHFFFAOYSA-N
XLogP4.49
TPSA89.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19297096
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19572433
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19325635
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19292910
(4-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119375154
[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 19585382
1-[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]piperidine-4-carboxamide
CID 51159283
(4-nitrophenyl)methyl 5-(phenoxymethyl)furan-2-carboxylate
CID 7893053
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325456
[(3R)-3-aminopyrrolidin-1-yl]-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone;hydrochloride
CID 119411658
4-[[5-[4-(4-hydroxyphenyl)piperidine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 86886879
4-[[5-[4-(2-hydroxy-2-phenylethyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 86905262

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone (CID 4766134) is [4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone is O=C(c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is AJUSRDDPUBVFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c30-25(24-6-5-23(34-24)17-33-22-3-1-21(2-4-22)29(31)32)27-7-9-28(10-8-27)26-14-18-11-19(15-26)13-20(12-18)16-26/h1-6,18-20H,7-17H2.
What are the key properties of [4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone?
[4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 465.55 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 4766134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).