(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C21H32N4O2 — CID 71566829

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-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)C1CCN(C(=O)CC2CCCCC2)CC1
InChIInChI=1S/C21H32N4O2/c22-13-17-11-16-12-18(16)25(17)21(27)20(23)15-6-8-24(9-7-15)19(26)10-14-4-2-1-3-5-14/h14-18,20H,1-12,23H2/t16-,17+,18+,20+/m1/s1
InChIKeyGBZZWQSTCFWTMY-LXZJYRNTSA-N
MW372.51 g/mol
LogP2.04
Rot. Bonds4

About (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 71566829) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID71566829
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-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)C1CCN(C(=O)CC2CCCCC2)CC1
InChIInChI=1S/C21H32N4O2/c22-13-17-11-16-12-18(16)25(17)21(27)20(23)15-6-8-24(9-7-15)19(26)10-14-4-2-1-3-5-14/h14-18,20H,1-12,23H2/t16-,17+,18+,20+/m1/s1
InChIKeyGBZZWQSTCFWTMY-LXZJYRNTSA-N
XLogP2.04
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 71566829) is (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-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)C1CCN(C(=O)CC2CCCCC2)CC1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is GBZZWQSTCFWTMY-LXZJYRNTSA-N. The full InChI is InChI=1S/C21H32N4O2/c22-13-17-11-16-12-18(16)25(17)21(27)20(23)15-6-8-24(9-7-15)19(26)10-14-4-2-1-3-5-14/h14-18,20H,1-12,23H2/t16-,17+,18+,20+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(2-cyclohexylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 372.51 g/mol, XLogP of 2.04, 4 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-[1-(2-cyclohexylacetyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 71566829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).