2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C25H29N3O2 — CID 86582575

IUPAC2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#CC1CC2CC2N1C(=O)/C(=N\Cc1ccccc1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C25H29N3O2/c26-13-20-7-19-8-21(19)28(20)23(29)22(27-14-16-4-2-1-3-5-16)24-9-17-6-18(10-24)12-25(30,11-17)15-24/h1-5,17-21,30H,6-12,14-15H2/b27-22+
InChIKeyOAWJMUPWTZEASL-HPNDGRJYSA-N
MW403.53 g/mol
LogP3.47
Rot. Bonds4

About 2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 86582575) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID86582575
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#CC1CC2CC2N1C(=O)/C(=N\Cc1ccccc1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C25H29N3O2/c26-13-20-7-19-8-21(19)28(20)23(29)22(27-14-16-4-2-1-3-5-16)24-9-17-6-18(10-24)12-25(30,11-17)15-24/h1-5,17-21,30H,6-12,14-15H2/b27-22+
InChIKeyOAWJMUPWTZEASL-HPNDGRJYSA-N
XLogP3.47
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 144760937
(1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70938221
N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide
CID 169440760
(3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90287705
(1R,3S,5R)-2-[2-amino-2-[(5S)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 134694638
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;dihydrate;hydrochloride
CID 56953550
ethyl 2-(3-hydroxy-1-adamantyl)-2-[(1R)-1-phenylethyl]iminoacetate
CID 86297494
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 91758768
N'-benzyladamantane-1-carboximidamide
CID 18373602
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile acetate
CID 131744328
(1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90243803
N-[2-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]formamide
CID 121286772

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of 2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 86582575) is 2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for 2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for 2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#CC1CC2CC2N1C(=O)/C(=N\Cc1ccccc1)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is OAWJMUPWTZEASL-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H29N3O2/c26-13-20-7-19-8-21(19)28(20)23(29)22(27-14-16-4-2-1-3-5-16)24-9-17-6-18(10-24)12-25(30,11-17)15-24/h1-5,17-21,30H,6-12,14-15H2/b27-22+.
What are the key properties of 2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 403.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzylimino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 86582575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).