(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C21H32N4O — CID 68772759

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2C1CCCCC1
InChIInChI=1S/C21H32N4O/c22-12-18-8-13-11-19(13)25(18)21(26)20(23)14-9-16-6-7-17(10-14)24(16)15-4-2-1-3-5-15/h13-20H,1-11,23H2/t13-,14?,16?,17?,18+,19+,20+/m1/s1
InChIKeyHFPHACNGSLZXBG-ZRWVDYICSA-N
MW356.51 g/mol
LogP2.40
Rot. Bonds3

About (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 68772759) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID68772759
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2C1CCCCC1
InChIInChI=1S/C21H32N4O/c22-12-18-8-13-11-19(13)25(18)21(26)20(23)14-9-16-6-7-17(10-14)24(16)15-4-2-1-3-5-15/h13-20H,1-11,23H2/t13-,14?,16?,17?,18+,19+,20+/m1/s1
InChIKeyHFPHACNGSLZXBG-ZRWVDYICSA-N
XLogP2.40
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 68772759) is (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CC2CCC(C1)N2C1CCCCC1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is HFPHACNGSLZXBG-ZRWVDYICSA-N. The full InChI is InChI=1S/C21H32N4O/c22-12-18-8-13-11-19(13)25(18)21(26)20(23)14-9-16-6-7-17(10-14)24(16)15-4-2-1-3-5-15/h13-20H,1-11,23H2/t13-,14?,16?,17?,18+,19+,20+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 356.51 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-2-(8-cyclohexyl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 68772759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).