N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide

C23H32N4O3 — CID 7319953

IUPACN-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide
SMILESC[C@]12CC3CC(NC(=O)c4ccc(N5CCNCC5)c([N+](=O)[O-])c4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C23H32N4O3/c1-21-10-16-11-22(2,13-21)15-23(12-16,14-21)25-20(28)17-3-4-18(19(9-17)27(29)30)26-7-5-24-6-8-26/h3-4,9,16,24H,5-8,10-15H2,1-2H3,(H,25,28)/t16?,21-,22+,23?
InChIKeyNZWRVXMQYHWDNI-QLOAFGCXSA-N
MW412.53 g/mol
LogP3.48
Rot. Bonds4

About N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide

N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide (PubChem CID 7319953) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide
PubChem CID7319953
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide
SMILESC[C@]12CC3CC(NC(=O)c4ccc(N5CCNCC5)c([N+](=O)[O-])c4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C23H32N4O3/c1-21-10-16-11-22(2,13-21)15-23(12-16,14-21)25-20(28)17-3-4-18(19(9-17)27(29)30)26-7-5-24-6-8-26/h3-4,9,16,24H,5-8,10-15H2,1-2H3,(H,25,28)/t16?,21-,22+,23?
InChIKeyNZWRVXMQYHWDNI-QLOAFGCXSA-N
XLogP3.48
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
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

N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide
CID 7319845
N-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 110838730
3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689107
N-(1-adamantyl)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrobenzamide
CID 17285750
4-(4-methylpiperidin-1-yl)-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide
CID 119394209
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
3-chloro-N-(1-methylcyclopropyl)-4-piperazin-1-ylbenzamide
CID 135187431
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119391857
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide (CID 7319953) is N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide is C[C@]12CC3CC(NC(=O)c4ccc(N5CCNCC5)c([N+](=O)[O-])c4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide?
The InChIKey is NZWRVXMQYHWDNI-QLOAFGCXSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-21-10-16-11-22(2,13-21)15-23(12-16,14-21)25-20(28)17-3-4-18(19(9-17)27(29)30)26-7-5-24-6-8-26/h3-4,9,16,24H,5-8,10-15H2,1-2H3,(H,25,28)/t16?,21-,22+,23?.
What are the key properties of N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide?
N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide has a molecular weight of 412.53 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-3-nitro-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 7319953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).