(1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C18H23N3O2 — CID 90243803

IUPAC(1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H]1NC2[C@@H]3C[C@H]4CC(O)(C3)C[C@]21C4
InChIInChI=1S/C18H23N3O2/c19-7-12-2-10-3-13(10)21(12)16(22)15-18-5-9-1-11(14(18)20-15)6-17(23,4-9)8-18/h9-15,20,23H,1-6,8H2/t9-,10+,11+,12-,13-,14?,15+,17?,18+/m0/s1
InChIKeyQOYPEZYDIMJDCU-JQNUJVFFSA-N
MW313.40 g/mol
LogP0.78
Rot. Bonds1

About (1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 90243803) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID90243803
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H]1NC2[C@@H]3C[C@H]4CC(O)(C3)C[C@]21C4
InChIInChI=1S/C18H23N3O2/c19-7-12-2-10-3-13(10)21(12)16(22)15-18-5-9-1-11(14(18)20-15)6-17(23,4-9)8-18/h9-15,20,23H,1-6,8H2/t9-,10+,11+,12-,13-,14?,15+,17?,18+/m0/s1
InChIKeyQOYPEZYDIMJDCU-JQNUJVFFSA-N
XLogP0.78
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-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-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 90243803) is (1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@H]1NC2[C@@H]3C[C@H]4CC(O)(C3)C[C@]21C4.
What is the InChIKey of (1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is QOYPEZYDIMJDCU-JQNUJVFFSA-N. The full InChI is InChI=1S/C18H23N3O2/c19-7-12-2-10-3-13(10)21(12)16(22)15-18-5-9-1-11(14(18)20-15)6-17(23,4-9)8-18/h9-15,20,23H,1-6,8H2/t9-,10+,11+,12-,13-,14?,15+,17?,18+/m0/s1.
What are the key properties of (1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 313.40 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(1R,2S,5R,9R)-7-hydroxy-3-azatetracyclo[5.3.1.15,9.01,4]dodecane-2-carbonyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 90243803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).