(1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C18H25N3O — CID 11223701

IUPAC(1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25N3O/c19-9-14-4-13-5-15(13)21(14)17(22)16(20)18-6-10-1-11(7-18)3-12(2-10)8-18/h10-16H,1-8,20H2/t10?,11?,12?,13-,14+,15+,16-,18?/m1/s1
InChIKeyCNEBXOWFQASQAR-FTDXYOEWSA-N
MW299.42 g/mol
LogP2.04
Rot. Bonds2

About (1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 11223701) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID11223701
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name(1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25N3O/c19-9-14-4-13-5-15(13)21(14)17(22)16(20)18-6-10-1-11(7-18)3-12(2-10)8-18/h10-16H,1-8,20H2/t10?,11?,12?,13-,14+,15+,16-,18?/m1/s1
InChIKeyCNEBXOWFQASQAR-FTDXYOEWSA-N
XLogP2.04
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 11223701) is (1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is CNEBXOWFQASQAR-FTDXYOEWSA-N. The full InChI is InChI=1S/C18H25N3O/c19-9-14-4-13-5-15(13)21(14)17(22)16(20)18-6-10-1-11(7-18)3-12(2-10)8-18/h10-16H,1-8,20H2/t10?,11?,12?,13-,14+,15+,16-,18?/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 299.42 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 11223701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).