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

C24H32N4O2 — CID 89471957

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propanoylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCC(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C24H32N4O2/c1-2-22(29)28-11-9-18(10-12-28)17-5-3-16(4-6-17)13-21(15-25)27-24(30)23-19-7-8-20(14-19)26-23/h3-6,18-21,23,26H,2,7-14H2,1H3,(H,27,30)/t19-,20+,21-,23-/m0/s1
InChIKeyHPCITASMIXDLAC-KGSLCBSSSA-N
MW408.55 g/mol
LogP2.49
Rot. Bonds6

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

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propanoylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471957) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propanoylpiperidin-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-(1-propanoylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471957
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propanoylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCC(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1
InChIInChI=1S/C24H32N4O2/c1-2-22(29)28-11-9-18(10-12-28)17-5-3-16(4-6-17)13-21(15-25)27-24(30)23-19-7-8-20(14-19)26-23/h3-6,18-21,23,26H,2,7-14H2,1H3,(H,27,30)/t19-,20+,21-,23-/m0/s1
InChIKeyHPCITASMIXDLAC-KGSLCBSSSA-N
XLogP2.49
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-1-[(2S)-2-amino-3-[4-(4-methylphenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
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(2S)-1-{[(2S,4R)-4-phenyl-2-pyrrolidinyl]carbonyl}-2-pyrrolidinecarbonitrile
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(2R)-1-[(2S)-2-acetamido-3-(4-cyanophenyl)propanoyl]-N-(2-adamantyl)pyrrolidine-2-carboxamide
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US11358953, Example 24
CID 162712499
(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
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430713
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CID 124184929
cyclo[Ile-D-Pip-Lys-D-N(Me)Phe-Pro-D-Phe]
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cyclo[Ile-D-Pip-Pip-D-N(allyl)Phe-Pro-D-Phe]
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cyclo[Ile-D-Pip-Pip-D-Lys-Pro-D-Phe]
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CID 10439916

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propanoylpiperidin-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-(1-propanoylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471957) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propanoylpiperidin-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-(1-propanoylpiperidin-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-(1-propanoylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCC(=O)N1CCC(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propanoylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is HPCITASMIXDLAC-KGSLCBSSSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-2-22(29)28-11-9-18(10-12-28)17-5-3-16(4-6-17)13-21(15-25)27-24(30)23-19-7-8-20(14-19)26-23/h3-6,18-21,23,26H,2,7-14H2,1H3,(H,27,30)/t19-,20+,21-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propanoylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1-propanoylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 2.49, 6 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-(1-propanoylpiperidin-4-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).