methyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate

C21H21N5O3 — CID 122191483

IUPACmethyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cn([C@@H]3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIInChI=1S/C21H21N5O3/c1-29-21(28)16-9-10-22-18(12-16)19-14-26(24-23-19)17-8-5-11-25(13-17)20(27)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,17H,5,8,11,13H2,1H3/t17-/m1/s1
InChIKeyOIXABFWKYOZLGQ-QGZVFWFLSA-N
MW391.43 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate

methyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate (PubChem CID 122191483) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate
PubChem CID122191483
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namemethyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cn([C@@H]3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIInChI=1S/C21H21N5O3/c1-29-21(28)16-9-10-22-18(12-16)19-14-26(24-23-19)17-8-5-11-25(13-17)20(27)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,17H,5,8,11,13H2,1H3/t17-/m1/s1
InChIKeyOIXABFWKYOZLGQ-QGZVFWFLSA-N
XLogP2.60
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate (CID 122191483) is methyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cn([C@@H]3CCCN(C(=O)c4ccccc4)C3)nn2)c1.
What is the InChIKey of methyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate?
The InChIKey is OIXABFWKYOZLGQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-29-21(28)16-9-10-22-18(12-16)19-14-26(24-23-19)17-8-5-11-25(13-17)20(27)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,17H,5,8,11,13H2,1H3/t17-/m1/s1.
What are the key properties of methyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate?
methyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylate is sourced from PubChem (CID 122191483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).