[(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C17H23N5O — CID 129025687

IUPAC[(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)C2CN)c1
InChIInChI=1S/C17H23N5O/c1-12-5-6-15(22-19-7-8-20-22)14(10-12)17(23)21-9-3-4-13(2)16(21)11-18/h5-8,10,13,16H,3-4,9,11,18H2,1-2H3/t13-,16?/m1/s1
InChIKeyHQMPKYFLTGYHOK-JBZHPUCOSA-N
MW313.40 g/mol
LogP1.78
Rot. Bonds3

About [(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 129025687) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is [(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID129025687
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name[(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)C2CN)c1
InChIInChI=1S/C17H23N5O/c1-12-5-6-15(22-19-7-8-20-22)14(10-12)17(23)21-9-3-4-13(2)16(21)11-18/h5-8,10,13,16H,3-4,9,11,18H2,1-2H3/t13-,16?/m1/s1
InChIKeyHQMPKYFLTGYHOK-JBZHPUCOSA-N
XLogP1.78
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 129025687) is [(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](C)C2CN)c1.
What is the InChIKey of [(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HQMPKYFLTGYHOK-JBZHPUCOSA-N. The full InChI is InChI=1S/C17H23N5O/c1-12-5-6-15(22-19-7-8-20-22)14(10-12)17(23)21-9-3-4-13(2)16(21)11-18/h5-8,10,13,16H,3-4,9,11,18H2,1-2H3/t13-,16?/m1/s1.
What are the key properties of [(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 313.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 129025687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).