[5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate

C22H29N6O3- — CID 163737924

IUPAC[5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESN#Cc1cccnc1NC1CCN(C(=O)OC2C3CC4CC2CC(N(N)[O-])(C4)C3)CC1
InChIInChI=1S/C22H29N6O3/c23-13-15-2-1-5-25-20(15)26-18-3-6-27(7-4-18)21(29)31-19-16-8-14-9-17(19)12-22(10-14,11-16)28(24)30/h1-2,5,14,16-19H,3-4,6-12,24H2,(H,25,26)/q-1
InChIKeyZCVIIJJFJPJAMY-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.59
Rot. Bonds4

About [5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate

[5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 163737924) has the molecular formula C22H29N6O3- and a molecular weight of 425.51 g/mol. Its IUPAC name is [5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name[5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID163737924
Molecular FormulaC22H29N6O3-
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name[5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESN#Cc1cccnc1NC1CCN(C(=O)OC2C3CC4CC2CC(N(N)[O-])(C4)C3)CC1
InChIInChI=1S/C22H29N6O3/c23-13-15-2-1-5-25-20(15)26-18-3-6-27(7-4-18)21(29)31-19-16-8-14-9-17(19)12-22(10-14,11-16)28(24)30/h1-2,5,14,16-19H,3-4,6-12,24H2,(H,25,26)/q-1
InChIKeyZCVIIJJFJPJAMY-UHFFFAOYSA-N
XLogP2.59
TPSA130.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5-methoxycarbonyl-2-adamantyl) 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155519
[(1R)-5-methoxycarbonyl-2-adamantyl] 3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155516
ethyl 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate
CID 24710040
[(1R)-5-hydroxy-2-adamantyl] 3-[[3-(dimethylcarbamoyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 66884607
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
(5-hydroxy-2-adamantyl) 3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 67155545
[(1S)-5-hydroxy-2-adamantyl] 3-[[3-[tert-butyl(methyl)carbamoyl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 66884994
2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile
CID 115886619
2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile
CID 94813354
3-[(3-cyano-2-pyridinyl)amino]-2-(5-methoxycarbonyl-2-adamantyl)pyrrolidine-1-carboxylic acid
CID 89431911
3-[(3-cyano-2-pyridinyl)amino]cyclopentane-1-carboxylic acid
CID 66030778
2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]pyridine-3-carbonitrile
CID 17451201

Frequently Asked Questions

What is the IUPAC name of [5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of [5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate (CID 163737924) is [5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for [5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for [5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate is N#Cc1cccnc1NC1CCN(C(=O)OC2C3CC4CC2CC(N(N)[O-])(C4)C3)CC1.
What is the InChIKey of [5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is ZCVIIJJFJPJAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N6O3/c23-13-15-2-1-5-25-20(15)26-18-3-6-27(7-4-18)21(29)31-19-16-8-14-9-17(19)12-22(10-14,11-16)28(24)30/h1-2,5,14,16-19H,3-4,6-12,24H2,(H,25,26)/q-1.
What are the key properties of [5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate?
[5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[amino(oxido)amino]-2-adamantyl] 4-[(3-cyano-2-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 163737924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).