[2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate

C26H35N3O5 — CID 23768505

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CC(C)CN(c2ccc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])C1
InChIInChI=1S/C26H35N3O5/c1-16-5-17(2)14-28(13-16)22-4-3-21(9-23(22)29(32)33)25(31)34-15-24(30)27-26-10-18-6-19(11-26)8-20(7-18)12-26/h3-4,9,16-20H,5-8,10-15H2,1-2H3,(H,27,30)
InChIKeyVISKCHWOLVCKNX-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.32
Rot. Bonds6

About [2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate

[2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 23768505) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID23768505
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate
SMILESCC1CC(C)CN(c2ccc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])C1
InChIInChI=1S/C26H35N3O5/c1-16-5-17(2)14-28(13-16)22-4-3-21(9-23(22)29(32)33)25(31)34-15-24(30)27-26-10-18-6-19(11-26)8-20(7-18)12-26/h3-4,9,16-20H,5-8,10-15H2,1-2H3,(H,27,30)
InChIKeyVISKCHWOLVCKNX-UHFFFAOYSA-N
XLogP4.32
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.32
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-(1-adamantylamino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471389
[2-(2-cyanoanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 41093870
[2-(1-adamantyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3281012
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 42524149
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378888
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25426193
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25426194
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42976012
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780879
N-(1-amino-2-methylpropan-2-yl)-4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzamide
CID 119524785

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate (CID 23768505) is [2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate is CC1CC(C)CN(c2ccc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is VISKCHWOLVCKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-16-5-17(2)14-28(13-16)22-4-3-21(9-23(22)29(32)33)25(31)34-15-24(30)27-26-10-18-6-19(11-26)8-20(7-18)12-26/h3-4,9,16-20H,5-8,10-15H2,1-2H3,(H,27,30).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 469.58 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 23768505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).