N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide

C26H30N4O5 — CID 17285750

IUPACN-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3ccco3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H30N4O5/c31-24(27-26-14-17-10-18(15-26)12-19(11-17)16-26)20-3-4-21(22(13-20)30(33)34)28-5-7-29(8-6-28)25(32)23-2-1-9-35-23/h1-4,9,13,17-19H,5-8,10-12,14-16H2,(H,27,31)
InChIKeyYHYMXOZNVPSXRM-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.85
Rot. Bonds5

About N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide

N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide (PubChem CID 17285750) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide
PubChem CID17285750
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC NameN-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3ccco3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H30N4O5/c31-24(27-26-14-17-10-18(15-26)12-19(11-17)16-26)20-3-4-21(22(13-20)30(33)34)28-5-7-29(8-6-28)25(32)23-2-1-9-35-23/h1-4,9,13,17-19H,5-8,10-12,14-16H2,(H,27,31)
InChIKeyYHYMXOZNVPSXRM-UHFFFAOYSA-N
XLogP3.85
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3372370
(3aS,7aS)-2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92697437
N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide
CID 7319953
4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide
CID 3290335
N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7921292
N-(2-adamantyl)-4-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-nitrobenzamide
CID 2951073
N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7319840
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2948583
N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide
CID 7319845
1-adamantyl-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]methanone
CID 55484705
furan-2-yl-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2917079
N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 24546026

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide?
The IUPAC name of N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide (CID 17285750) is N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(N2CCN(C(=O)c3ccco3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide?
The InChIKey is YHYMXOZNVPSXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5/c31-24(27-26-14-17-10-18(15-26)12-19(11-17)16-26)20-3-4-21(22(13-20)30(33)34)28-5-7-29(8-6-28)25(32)23-2-1-9-35-23/h1-4,9,13,17-19H,5-8,10-12,14-16H2,(H,27,31).
What are the key properties of N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide?
N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide has a molecular weight of 478.55 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 17285750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).