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

C21H27N3O2 — CID 89472126

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(oxan-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(C2CCOCC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H27N3O2/c22-13-19(24-21(25)20-17-5-6-18(12-17)23-20)11-14-1-3-15(4-2-14)16-7-9-26-10-8-16/h1-4,16-20,23H,5-12H2,(H,24,25)/t17-,18+,19-,20-/m0/s1
InChIKeyXXKQFGXUONDDCX-YRPNKDGESA-N
MW353.47 g/mol
LogP2.27
Rot. Bonds5

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(oxan-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472126) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(oxan-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(oxan-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472126
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(oxan-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(C2CCOCC2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C21H27N3O2/c22-13-19(24-21(25)20-17-5-6-18(12-17)23-20)11-14-1-3-15(4-2-14)16-7-9-26-10-8-16/h1-4,16-20,23H,5-12H2,(H,24,25)/t17-,18+,19-,20-/m0/s1
InChIKeyXXKQFGXUONDDCX-YRPNKDGESA-N
XLogP2.27
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471734
(1R,3S,4S)-N-[(1R)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471813
(1R,3S,4S)-N-[(1S)-1-cyano-2-(4-iodophenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471938
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(propan-2-ylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471948
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471950
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propanoylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471957
(1R,3S,4S)-N-[(1S)-2-[4-(1-acetylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471958
(1R,3S,4S)-N-[(1S)-2-[4-(1-butanoylpiperidin-4-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471959
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(ethylcarbamoyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471960
(1S,3S,4S,5R)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471961
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471962
(1S,3S,4S,5S)-N-[(1S)-1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]-5-fluoro-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 89471963

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(oxan-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(oxan-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89472126) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(oxan-4-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-(oxan-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(oxan-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(C2CCOCC2)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-(oxan-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is XXKQFGXUONDDCX-YRPNKDGESA-N. The full InChI is InChI=1S/C21H27N3O2/c22-13-19(24-21(25)20-17-5-6-18(12-17)23-20)11-14-1-3-15(4-2-14)16-7-9-26-10-8-16/h1-4,16-20,23H,5-12H2,(H,24,25)/t17-,18+,19-,20-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(oxan-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(oxan-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(oxan-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).