N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide

C24H35N4O3+ — CID 7319845

IUPACN-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide
SMILESC[NH+]1CCN(c2ccc(C(=O)NC34CC5C[C@@](C)(C3)C[C@](C)(C5)C4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H34N4O3/c1-22-11-17-12-23(2,14-22)16-24(13-17,15-22)25-21(29)18-4-5-19(20(10-18)28(30)31)27-8-6-26(3)7-9-27/h4-5,10,17H,6-9,11-16H2,1-3H3,(H,25,29)/p+1/t17?,22-,23+,24?
InChIKeyUSSACIZHIQBDOP-MDQWUCQQSA-O
MW427.57 g/mol
LogP2.41
Rot. Bonds4

About N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide

N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide (PubChem CID 7319845) has the molecular formula C24H35N4O3+ and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide
PubChem CID7319845
Molecular FormulaC24H35N4O3+
Molecular Weight427.57 g/mol
Exact Mass427.27
IUPAC NameN-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide
SMILESC[NH+]1CCN(c2ccc(C(=O)NC34CC5C[C@@](C)(C3)C[C@](C)(C5)C4)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H34N4O3/c1-22-11-17-12-23(2,14-22)16-24(13-17,15-22)25-21(29)18-4-5-19(20(10-18)28(30)31)27-8-6-26(3)7-9-27/h4-5,10,17H,6-9,11-16H2,1-3H3,(H,25,29)/p+1/t17?,22-,23+,24?
InChIKeyUSSACIZHIQBDOP-MDQWUCQQSA-O
XLogP2.41
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide
CID 7319953
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
4-(4-methylpiperazin-4-ium-1-yl)-N-(3-methyl-2-pyridinyl)-3-nitrobenzamide
CID 7388415
N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 110838730
N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide
CID 17285750
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7319840
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689107
(3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 4574262
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide (CID 7319845) is N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide is C[NH+]1CCN(c2ccc(C(=O)NC34CC5C[C@@](C)(C3)C[C@](C)(C5)C4)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide?
The InChIKey is USSACIZHIQBDOP-MDQWUCQQSA-O. The full InChI is InChI=1S/C24H34N4O3/c1-22-11-17-12-23(2,14-22)16-24(13-17,15-22)25-21(29)18-4-5-19(20(10-18)28(30)31)27-8-6-26(3)7-9-27/h4-5,10,17H,6-9,11-16H2,1-3H3,(H,25,29)/p+1/t17?,22-,23+,24?.
What are the key properties of N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide?
N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide has a molecular weight of 427.57 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 7319845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).