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

C22H27N3O — CID 89472124

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(C2=CCCCC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C22H27N3O/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/h4,6-9,18-21,24H,1-3,5,10-13H2,(H,25,26)/t18-,19+,20-,21-/m0/s1
InChIKeyIFWFHVRWBPTTLC-WOZUAGRISA-N
MW349.48 g/mol
LogP3.34
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472124) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472124
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(C2=CCCCC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C22H27N3O/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/h4,6-9,18-21,24H,1-3,5,10-13H2,(H,25,26)/t18-,19+,20-,21-/m0/s1
InChIKeyIFWFHVRWBPTTLC-WOZUAGRISA-N
XLogP3.34
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

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Phe-Pro-CN
CID 23645371
(2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
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(2S)-1-[(2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
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(2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 23645377
(2S)-1-{[(2S,4S)-4-phenyl-2-pyrrolidinyl]carbonyl}-2-pyrrolidinecarbonitrile
CID 10086451
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42641892
(2S)-1-{[(2S,4R)-4-phenyl-2-pyrrolidinyl]carbonyl}-2-pyrrolidinecarbonitrile
CID 44429127
(2S)-1-{[(2S,4R)-4-(2,6-dimethylphenyl)-2-pyrrolidinyl]carbonyl}-2-pyrrolidinecarbonitrile
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(2S)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]piperidine-2-carboxamide
CID 57999656
(2S,3aS,6aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxamide
CID 164610837

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89472124) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(C2=CCCCC2)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-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is IFWFHVRWBPTTLC-WOZUAGRISA-N. The full InChI is InChI=1S/C22H27N3O/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/h4,6-9,18-21,24H,1-3,5,10-13H2,(H,25,26)/t18-,19+,20-,21-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 3.34, 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-(cyclohexen-1-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).