ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate

C21H25N7O3 — CID 121314194

IUPACethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nn([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)nc1C
InChIInChI=1S/C21H25N7O3/c1-4-31-21(30)19-15(3)24-27(25-19)16-10-9-14(2)26(13-16)20(29)17-7-5-6-8-18(17)28-22-11-12-23-28/h5-8,11-12,14,16H,4,9-10,13H2,1-3H3/t14-,16-/m1/s1
InChIKeyJLXMFPNZLAZSMO-GDBMZVCRSA-N
MW423.48 g/mol
LogP2.21
Rot. Bonds5

About ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate

ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate (PubChem CID 121314194) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate
PubChem CID121314194
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Nameethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate
SMILESCCOC(=O)c1nn([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)nc1C
InChIInChI=1S/C21H25N7O3/c1-4-31-21(30)19-15(3)24-27(25-19)16-10-9-14(2)26(13-16)20(29)17-7-5-6-8-18(17)28-22-11-12-23-28/h5-8,11-12,14,16H,4,9-10,13H2,1-3H3/t14-,16-/m1/s1
InChIKeyJLXMFPNZLAZSMO-GDBMZVCRSA-N
XLogP2.21
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate (CID 121314194) is ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate is CCOC(=O)c1nn([C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)nc1C.
What is the InChIKey of ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate?
The InChIKey is JLXMFPNZLAZSMO-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-4-31-21(30)19-15(3)24-27(25-19)16-10-9-14(2)26(13-16)20(29)17-7-5-6-8-18(17)28-22-11-12-23-28/h5-8,11-12,14,16H,4,9-10,13H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate?
ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate has a molecular weight of 423.48 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 121314194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).