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

C24H28N2O2 — CID 70938221

IUPAC(1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C24H28N2O2/c25-13-19-7-18-8-20(18)26(19)22(27)21(17-4-2-1-3-5-17)23-9-15-6-16(10-23)12-24(28,11-15)14-23/h1-5,15-16,18-21,28H,6-12,14H2/t15?,16?,18-,19+,20+,21-,23?,24?/m1/s1
InChIKeyQPODFFFBOLPBBD-NTGJNMDGSA-N
MW376.50 g/mol
LogP3.61
Rot. Bonds3

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

(1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 70938221) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID70938221
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name(1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C24H28N2O2/c25-13-19-7-18-8-20(18)26(19)22(27)21(17-4-2-1-3-5-17)23-9-15-6-16(10-23)12-24(28,11-15)14-23/h1-5,15-16,18-21,28H,6-12,14H2/t15?,16?,18-,19+,20+,21-,23?,24?/m1/s1
InChIKeyQPODFFFBOLPBBD-NTGJNMDGSA-N
XLogP3.61
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 70938221) is (1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is QPODFFFBOLPBBD-NTGJNMDGSA-N. The full InChI is InChI=1S/C24H28N2O2/c25-13-19-7-18-8-20(18)26(19)22(27)21(17-4-2-1-3-5-17)23-9-15-6-16(10-23)12-24(28,11-15)14-23/h1-5,15-16,18-21,28H,6-12,14H2/t15?,16?,18-,19+,20+,21-,23?,24?/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 376.50 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2R)-2-(3-hydroxy-1-adamantyl)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 70938221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).