(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H29N3O — CID 89472131

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(C2CCCCC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C22H29N3O/c23-14-20(25-22(26)21-18-10-11-19(13-18)24-21)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h6-9,16,18-21,24H,1-5,10-13H2,(H,25,26)/t18-,19+,20-,21-/m0/s1
InChIKeyKNZKXNBPYWSZCX-WOZUAGRISA-N
MW351.49 g/mol
LogP3.43
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472131) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472131
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(C2CCCCC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C22H29N3O/c23-14-20(25-22(26)21-18-10-11-19(13-18)24-21)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h6-9,16,18-21,24H,1-5,10-13H2,(H,25,26)/t18-,19+,20-,21-/m0/s1
InChIKeyKNZKXNBPYWSZCX-WOZUAGRISA-N
XLogP3.43
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89472131) is (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(C2CCCCC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is KNZKXNBPYWSZCX-WOZUAGRISA-N. The full InChI is InChI=1S/C22H29N3O/c23-14-20(25-22(26)21-18-10-11-19(13-18)24-21)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h6-9,16,18-21,24H,1-5,10-13H2,(H,25,26)/t18-,19+,20-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 351.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-(4-cyclohexylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).