(2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide

C24H26N4O2 — CID 90655967

IUPAC(2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide
SMILESCN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)ccc2C1=O
InChIInChI=1S/C24H26N4O2/c1-28-15-19-13-18(9-10-21(19)24(28)30)17-7-5-16(6-8-17)12-20(14-25)27-23(29)22-4-2-3-11-26-22/h5-10,13,20,22,26H,2-4,11-12,15H2,1H3,(H,27,29)/t20-,22-/m0/s1
InChIKeyOWXGOHWYUAIZNU-UNMCSNQZSA-N
MW402.50 g/mol
LogP2.63
Rot. Bonds5

About (2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide (PubChem CID 90655967) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide
PubChem CID90655967
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide
SMILESCN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)ccc2C1=O
InChIInChI=1S/C24H26N4O2/c1-28-15-19-13-18(9-10-21(19)24(28)30)17-7-5-16(6-8-17)12-20(14-25)27-23(29)22-4-2-3-11-26-22/h5-10,13,20,22,26H,2-4,11-12,15H2,1H3,(H,27,29)/t20-,22-/m0/s1
InChIKeyOWXGOHWYUAIZNU-UNMCSNQZSA-N
XLogP2.63
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide (CID 90655967) is (2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide is CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CCCCN4)cc3)ccc2C1=O.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide?
The InChIKey is OWXGOHWYUAIZNU-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-28-15-19-13-18(9-10-21(19)24(28)30)17-7-5-16(6-8-17)12-20(14-25)27-23(29)22-4-2-3-11-26-22/h5-10,13,20,22,26H,2-4,11-12,15H2,1H3,(H,27,29)/t20-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide?
(2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide has a molecular weight of 402.50 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 (2S)-N-[(1S)-1-cyano-2-[4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 90655967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).