(1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H31N5O — CID 89472119

IUPAC(1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(N2CCN3CCCC3C2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C23H31N5O/c24-14-19(26-23(29)22-17-5-6-18(13-17)25-22)12-16-3-7-20(8-4-16)28-11-10-27-9-1-2-21(27)15-28/h3-4,7-8,17-19,21-22,25H,1-2,5-6,9-13,15H2,(H,26,29)/t17-,18+,19-,21?,22-/m0/s1
InChIKeyXPPWTJHJOODJQQ-GAHNEVOTSA-N
MW393.54 g/mol
LogP1.66
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89472119) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89472119
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name(1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#C[C@H](Cc1ccc(N2CCN3CCCC3C2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C23H31N5O/c24-14-19(26-23(29)22-17-5-6-18(13-17)25-22)12-16-3-7-20(8-4-16)28-11-10-27-9-1-2-21(27)15-28/h3-4,7-8,17-19,21-22,25H,1-2,5-6,9-13,15H2,(H,26,29)/t17-,18+,19-,21?,22-/m0/s1
InChIKeyXPPWTJHJOODJQQ-GAHNEVOTSA-N
XLogP1.66
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Related Compounds

(S)-1-[(2S,4S)-4-(4-Cyano-phenylamino)-pyrrolidine-2-carbonyl]-pyrrolidine-2-carbonitrile
CID 44400485
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90414333
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3H-indol-6-yl]-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430474
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[1-(1-methylpiperidin-4-yl)-2-oxo-3H-indol-6-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430825
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(1,1'-dimethyl-2-oxospiro[indole-3,4'-piperidine]-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 124184904
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-oxospiro[1H-indole-3,4'-piperidine]-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 124184938
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methyl-2-oxospiro[indole-3,4'-piperidine]-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 124184939
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1'-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 124184954
4-[4-((111C)methylamino)phenyl]-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 15227879
1-(3-cyclopentylpropanoyl)-N-ethylindoline-2-carboxamide
CID 18587997
4-((1S,5R,6s)-6-(2-((2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl)-2-oxoethylamino)-3-aza-bicyclo[3.1.0]hexan-3-yl)benzamide
CID 44568018
(1R,4R)-N-[(1S)-1-cyano-2-[4-(1-methyl-2-oxo-3H-indol-6-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-1-carboxamide
CID 86272031

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89472119) is (1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#C[C@H](Cc1ccc(N2CCN3CCCC3C2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is XPPWTJHJOODJQQ-GAHNEVOTSA-N. The full InChI is InChI=1S/C23H31N5O/c24-14-19(26-23(29)22-17-5-6-18(13-17)25-22)12-16-3-7-20(8-4-16)28-11-10-27-9-1-2-21(27)15-28/h3-4,7-8,17-19,21-22,25H,1-2,5-6,9-13,15H2,(H,26,29)/t17-,18+,19-,21?,22-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 393.54 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89472119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).