2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C26H33N3O2 — CID 144760937

IUPAC2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC1CC2CC(O)(C1)CC(C)(/C(=N\Cc1ccccc1)C(=O)N1C(C#N)CC3CC31)C2
InChIInChI=1S/C26H33N3O2/c1-17-8-19-12-25(2,16-26(31,11-17)13-19)23(28-15-18-6-4-3-5-7-18)24(30)29-21(14-27)9-20-10-22(20)29/h3-7,17,19-22,31H,8-13,15-16H2,1-2H3/b28-23-
InChIKeyHYRIVWPUXNEHDM-NFFVHWSESA-N
MW419.57 g/mol
LogP4.11
Rot. Bonds4

About 2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 144760937) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID144760937
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCC1CC2CC(O)(C1)CC(C)(/C(=N\Cc1ccccc1)C(=O)N1C(C#N)CC3CC31)C2
InChIInChI=1S/C26H33N3O2/c1-17-8-19-12-25(2,16-26(31,11-17)13-19)23(28-15-18-6-4-3-5-7-18)24(30)29-21(14-27)9-20-10-22(20)29/h3-7,17,19-22,31H,8-13,15-16H2,1-2H3/b28-23-
InChIKeyHYRIVWPUXNEHDM-NFFVHWSESA-N
XLogP4.11
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of 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) is 2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for 2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for 2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CC1CC2CC(O)(C1)CC(C)(/C(=N\Cc1ccccc1)C(=O)N1C(C#N)CC3CC31)C2.
What is the InChIKey of 2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is HYRIVWPUXNEHDM-NFFVHWSESA-N. The full InChI is InChI=1S/C26H33N3O2/c1-17-8-19-12-25(2,16-26(31,11-17)13-19)23(28-15-18-6-4-3-5-7-18)24(30)29-21(14-27)9-20-10-22(20)29/h3-7,17,19-22,31H,8-13,15-16H2,1-2H3/b28-23-.
What are the key properties of 2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
2-[2-benzylimino-2-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 419.57 g/mol, XLogP of 4.11, 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-(1-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 144760937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).