(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

C25H26N4O2 — CID 86272031

IUPAC(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
SMILESCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@]45CC[C@@H](CN4)C5)cc3)cc21
InChIInChI=1S/C25H26N4O2/c1-29-22-11-19(6-7-20(22)12-23(29)30)18-4-2-16(3-5-18)10-21(14-26)28-24(31)25-9-8-17(13-25)15-27-25/h2-7,11,17,21,27H,8-10,12-13,15H2,1H3,(H,28,31)/t17-,21+,25-/m1/s1
InChIKeyUZYGCBGSFBCHRH-FTGWLVSGSA-N
MW414.51 g/mol
LogP2.57
Rot. Bonds5

About (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

(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 (PubChem CID 86272031) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID86272031
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name(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
SMILESCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@]45CC[C@@H](CN4)C5)cc3)cc21
InChIInChI=1S/C25H26N4O2/c1-29-22-11-19(6-7-20(22)12-23(29)30)18-4-2-16(3-5-18)10-21(14-26)28-24(31)25-9-8-17(13-25)15-27-25/h2-7,11,17,21,27H,8-10,12-13,15H2,1H3,(H,28,31)/t17-,21+,25-/m1/s1
InChIKeyUZYGCBGSFBCHRH-FTGWLVSGSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@]45CC[C@@H](CN4)C5)cc3)cc21.
What is the InChIKey of (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?
The InChIKey is UZYGCBGSFBCHRH-FTGWLVSGSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-29-22-11-19(6-7-20(22)12-23(29)30)18-4-2-16(3-5-18)10-21(14-26)28-24(31)25-9-8-17(13-25)15-27-25/h2-7,11,17,21,27H,8-10,12-13,15H2,1H3,(H,28,31)/t17-,21+,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 86272031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).