(2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile

C20H17N5 — CID 98066364

IUPAC(2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile
SMILESN#CC1=C(N)N(c2ccccc2)[C@H]([C@H]2C[C@H]3C=C[C@H]2C3)C1(C#N)C#N
InChIInChI=1S/C20H17N5/c21-10-17-19(24)25(15-4-2-1-3-5-15)18(20(17,11-22)12-23)16-9-13-6-7-14(16)8-13/h1-7,13-14,16,18H,8-9,24H2/t13-,14-,16-,18+/m0/s1
InChIKeyLAAMVVDACMVNFP-ILXVDBEPSA-N
MW327.39 g/mol
LogP2.81
Rot. Bonds2

About (2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile

(2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile (PubChem CID 98066364) has the molecular formula C20H17N5 and a molecular weight of 327.39 g/mol. Its IUPAC name is (2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile.

Molecular Properties

Compound Name(2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile
PubChem CID98066364
Molecular FormulaC20H17N5
Molecular Weight327.39 g/mol
Exact Mass327.15
IUPAC Name(2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile
SMILESN#CC1=C(N)N(c2ccccc2)[C@H]([C@H]2C[C@H]3C=C[C@H]2C3)C1(C#N)C#N
InChIInChI=1S/C20H17N5/c21-10-17-19(24)25(15-4-2-1-3-5-15)18(20(17,11-22)12-23)16-9-13-6-7-14(16)8-13/h1-7,13-14,16,18H,8-9,24H2/t13-,14-,16-,18+/m0/s1
InChIKeyLAAMVVDACMVNFP-ILXVDBEPSA-N
XLogP2.81
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile?
The IUPAC name of (2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile (CID 98066364) is (2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile.
What is the SMILES notation for (2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile?
The canonical SMILES for (2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile is N#CC1=C(N)N(c2ccccc2)[C@H]([C@H]2C[C@H]3C=C[C@H]2C3)C1(C#N)C#N.
What is the InChIKey of (2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile?
The InChIKey is LAAMVVDACMVNFP-ILXVDBEPSA-N. The full InChI is InChI=1S/C20H17N5/c21-10-17-19(24)25(15-4-2-1-3-5-15)18(20(17,11-22)12-23)16-9-13-6-7-14(16)8-13/h1-7,13-14,16,18H,8-9,24H2/t13-,14-,16-,18+/m0/s1.
What are the key properties of (2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile?
(2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile has a molecular weight of 327.39 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-2H-pyrrole-3,3,4-tricarbonitrile is sourced from PubChem (CID 98066364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).