(3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide

C24H25N5O — CID 164621930

IUPAC(3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CN4CCC[C@H]4CN3)cc2)cc1
InChIInChI=1S/C24H25N5O/c25-13-18-5-9-20(10-6-18)19-7-3-17(4-8-19)12-21(14-26)28-24(30)23-16-29-11-1-2-22(29)15-27-23/h3-10,21-23,27H,1-2,11-12,15-16H2,(H,28,30)/t21-,22-,23-/m0/s1
InChIKeyBQWJEMPWVHELPK-VABKMULXSA-N
MW399.50 g/mol
LogP2.21
Rot. Bonds5

About (3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide

(3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 164621930) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is (3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
PubChem CID164621930
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name(3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CN4CCC[C@H]4CN3)cc2)cc1
InChIInChI=1S/C24H25N5O/c25-13-18-5-9-20(10-6-18)19-7-3-17(4-8-19)12-21(14-26)28-24(30)23-16-29-11-1-2-22(29)15-27-23/h3-10,21-23,27H,1-2,11-12,15-16H2,(H,28,30)/t21-,22-,23-/m0/s1
InChIKeyBQWJEMPWVHELPK-VABKMULXSA-N
XLogP2.21
TPSA91.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
The IUPAC name of (3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide (CID 164621930) is (3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide.
What is the SMILES notation for (3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
The canonical SMILES for (3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide is N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CN4CCC[C@H]4CN3)cc2)cc1.
What is the InChIKey of (3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
The InChIKey is BQWJEMPWVHELPK-VABKMULXSA-N. The full InChI is InChI=1S/C24H25N5O/c25-13-18-5-9-20(10-6-18)19-7-3-17(4-8-19)12-21(14-26)28-24(30)23-16-29-11-1-2-22(29)15-27-23/h3-10,21-23,27H,1-2,11-12,15-16H2,(H,28,30)/t21-,22-,23-/m0/s1.
What are the key properties of (3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
(3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 164621930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).