[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone

C27H31N3O — CID 57019367

IUPAC[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@@H](NCc3cccnc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C27H31N3O/c1-20-13-21(2)15-24(14-20)27(31)30-12-10-25(29-19-23-9-6-11-28-18-23)17-26(30)16-22-7-4-3-5-8-22/h3-9,11,13-15,18,25-26,29H,10,12,16-17,19H2,1-2H3/t25-,26+/m1/s1
InChIKeyJDQGLMDJXLPFTR-FTJBHMTQSA-N
MW413.57 g/mol
LogP4.70
Rot. Bonds6

About [(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone

[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 57019367) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is [(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID57019367
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@@H](NCc3cccnc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C27H31N3O/c1-20-13-21(2)15-24(14-20)27(31)30-12-10-25(29-19-23-9-6-11-28-18-23)17-26(30)16-22-7-4-3-5-8-22/h3-9,11,13-15,18,25-26,29H,10,12,16-17,19H2,1-2H3/t25-,26+/m1/s1
InChIKeyJDQGLMDJXLPFTR-FTJBHMTQSA-N
XLogP4.70
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 57019367) is [(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CC[C@@H](NCc3cccnc3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of [(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is JDQGLMDJXLPFTR-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H31N3O/c1-20-13-21(2)15-24(14-20)27(31)30-12-10-25(29-19-23-9-6-11-28-18-23)17-26(30)16-22-7-4-3-5-8-22/h3-9,11,13-15,18,25-26,29H,10,12,16-17,19H2,1-2H3/t25-,26+/m1/s1.
What are the key properties of [(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone?
[(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 413.57 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-benzyl-4-(pyridin-3-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 57019367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).