(1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide

C19H20Cl2N4O — CID 162690728

IUPAC(1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CN(c3cc(Cl)cc(Cl)c3)[C@H]3C[C@@H]13)C2
InChIInChI=1S/C19H20Cl2N4O/c20-10-3-11(21)5-13(4-10)24-8-15(14-7-18(14)24)19(26)23-16-6-12-1-2-17(16)25(12)9-22/h3-5,12,14-18H,1-2,6-8H2,(H,23,26)/t12-,14-,15-,16+,17+,18-/m0/s1
InChIKeyAOALXRCVNUALNF-UJRAXUBMSA-N
MW391.30 g/mol
LogP3.02
Rot. Bonds3

About (1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide

(1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide (PubChem CID 162690728) has the molecular formula C19H20Cl2N4O and a molecular weight of 391.30 g/mol. Its IUPAC name is (1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide
PubChem CID162690728
Molecular FormulaC19H20Cl2N4O
Molecular Weight391.30 g/mol
Exact Mass390.10
IUPAC Name(1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CN(c3cc(Cl)cc(Cl)c3)[C@H]3C[C@@H]13)C2
InChIInChI=1S/C19H20Cl2N4O/c20-10-3-11(21)5-13(4-10)24-8-15(14-7-18(14)24)19(26)23-16-6-12-1-2-17(16)25(12)9-22/h3-5,12,14-18H,1-2,6-8H2,(H,23,26)/t12-,14-,15-,16+,17+,18-/m0/s1
InChIKeyAOALXRCVNUALNF-UJRAXUBMSA-N
XLogP3.02
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide?
The IUPAC name of (1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide (CID 162690728) is (1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide.
What is the SMILES notation for (1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide?
The canonical SMILES for (1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)[C@H]1CN(c3cc(Cl)cc(Cl)c3)[C@H]3C[C@@H]13)C2.
What is the InChIKey of (1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide?
The InChIKey is AOALXRCVNUALNF-UJRAXUBMSA-N. The full InChI is InChI=1S/C19H20Cl2N4O/c20-10-3-11(21)5-13(4-10)24-8-15(14-7-18(14)24)19(26)23-16-6-12-1-2-17(16)25(12)9-22/h3-5,12,14-18H,1-2,6-8H2,(H,23,26)/t12-,14-,15-,16+,17+,18-/m0/s1.
What are the key properties of (1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide?
(1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide has a molecular weight of 391.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-2-(3,5-dichlorophenyl)-2-azabicyclo[3.1.0]hexane-4-carboxamide is sourced from PubChem (CID 162690728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).