5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide

C22H33N5O2 — CID 129332772

IUPAC5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCNC(=O)c1ccc([C@@H]2CCCCN2CC(=O)N(C)C2(C#N)CCCCC2)n1C
InChIInChI=1S/C22H33N5O2/c1-24-21(29)19-11-10-17(25(19)2)18-9-5-8-14-27(18)15-20(28)26(3)22(16-23)12-6-4-7-13-22/h10-11,18H,4-9,12-15H2,1-3H3,(H,24,29)/t18-/m0/s1
InChIKeyDTOXSWGRGBMPTB-SFHVURJKSA-N
MW399.54 g/mol
LogP2.60
Rot. Bonds5

About 5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide

5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 129332772) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
PubChem CID129332772
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCNC(=O)c1ccc([C@@H]2CCCCN2CC(=O)N(C)C2(C#N)CCCCC2)n1C
InChIInChI=1S/C22H33N5O2/c1-24-21(29)19-11-10-17(25(19)2)18-9-5-8-14-27(18)15-20(28)26(3)22(16-23)12-6-4-7-13-22/h10-11,18H,4-9,12-15H2,1-3H3,(H,24,29)/t18-/m0/s1
InChIKeyDTOXSWGRGBMPTB-SFHVURJKSA-N
XLogP2.60
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide?
The IUPAC name of 5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide (CID 129332772) is 5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide is CNC(=O)c1ccc([C@@H]2CCCCN2CC(=O)N(C)C2(C#N)CCCCC2)n1C.
What is the InChIKey of 5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide?
The InChIKey is DTOXSWGRGBMPTB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-24-21(29)19-11-10-17(25(19)2)18-9-5-8-14-27(18)15-20(28)26(3)22(16-23)12-6-4-7-13-22/h10-11,18H,4-9,12-15H2,1-3H3,(H,24,29)/t18-/m0/s1.
What are the key properties of 5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide?
5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 129332772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).