(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C25H26N4O2 — CID 89471934

IUPAC(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc2C1=O
InChIInChI=1S/C25H26N4O2/c1-29-14-19-11-17(7-9-22(19)25(29)31)16-4-2-15(3-5-16)10-21(13-26)28-24(30)23-18-6-8-20(12-18)27-23/h2-5,7,9,11,18,20-21,23,27H,6,8,10,12,14H2,1H3,(H,28,30)/t18-,20+,21-,23-/m0/s1
InChIKeyOPAUEZURZALIRI-SQMWVJLWSA-N
MW414.51 g/mol
LogP2.63
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 89471934) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID89471934
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc2C1=O
InChIInChI=1S/C25H26N4O2/c1-29-14-19-11-17(7-9-22(19)25(29)31)16-4-2-15(3-5-16)10-21(13-26)28-24(30)23-18-6-8-20(12-18)27-23/h2-5,7,9,11,18,20-21,23,27H,6,8,10,12,14H2,1H3,(H,28,30)/t18-,20+,21-,23-/m0/s1
InChIKeyOPAUEZURZALIRI-SQMWVJLWSA-N
XLogP2.63
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 89471934) is (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-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-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc2C1=O.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is OPAUEZURZALIRI-SQMWVJLWSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-29-14-19-11-17(7-9-22(19)25(29)31)16-4-2-15(3-5-16)10-21(13-26)28-24(30)23-18-6-8-20(12-18)27-23/h2-5,7,9,11,18,20-21,23,27H,6,8,10,12,14H2,1H3,(H,28,30)/t18-,20+,21-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 2.63, 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-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 89471934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).