[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone

C39H43N11O4 — CID 145108175

IUPAC[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone
SMILESCC(C)c1cn2ccnc(O[C@@H]3CC[C@@H](C)N(C(=O)c4ccc(O[C@@H]5CC[C@@H](C)N(C(=O)c6ccccc6-n6nccn6)C5)cc4-n4nccn4)C3)c2n1
InChIInChI=1S/C39H43N11O4/c1-25(2)33-24-46-20-19-40-37(36(46)45-33)54-30-12-10-27(4)48(23-30)39(52)32-14-13-28(21-35(32)50-43-17-18-44-50)53-29-11-9-26(3)47(22-29)38(51)31-7-5-6-8-34(31)49-41-15-16-42-49/h5-8,13-21,24-27,29-30H,9-12,22-23H2,1-4H3/t26-,27-,29-,30-/m1/s1
InChIKeyMAKZLUIFHRMBLH-XQQPTAJKSA-N
MW729.85 g/mol
LogP5.16
Rot. Bonds9

About [(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone

[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 145108175) has the molecular formula C39H43N11O4 and a molecular weight of 729.85 g/mol. Its IUPAC name is [(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID145108175
Molecular FormulaC39H43N11O4
Molecular Weight729.85 g/mol
Exact Mass729.35
IUPAC Name[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone
SMILESCC(C)c1cn2ccnc(O[C@@H]3CC[C@@H](C)N(C(=O)c4ccc(O[C@@H]5CC[C@@H](C)N(C(=O)c6ccccc6-n6nccn6)C5)cc4-n4nccn4)C3)c2n1
InChIInChI=1S/C39H43N11O4/c1-25(2)33-24-46-20-19-40-37(36(46)45-33)54-30-12-10-27(4)48(23-30)39(52)32-14-13-28(21-35(32)50-43-17-18-44-50)53-29-11-9-26(3)47(22-29)38(51)31-7-5-6-8-34(31)49-41-15-16-42-49/h5-8,13-21,24-27,29-30H,9-12,22-23H2,1-4H3/t26-,27-,29-,30-/m1/s1
InChIKeyMAKZLUIFHRMBLH-XQQPTAJKSA-N
XLogP5.16
TPSA150.69 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.85
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze [(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone (CID 145108175) is [(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone is CC(C)c1cn2ccnc(O[C@@H]3CC[C@@H](C)N(C(=O)c4ccc(O[C@@H]5CC[C@@H](C)N(C(=O)c6ccccc6-n6nccn6)C5)cc4-n4nccn4)C3)c2n1.
What is the InChIKey of [(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is MAKZLUIFHRMBLH-XQQPTAJKSA-N. The full InChI is InChI=1S/C39H43N11O4/c1-25(2)33-24-46-20-19-40-37(36(46)45-33)54-30-12-10-27(4)48(23-30)39(52)32-14-13-28(21-35(32)50-43-17-18-44-50)53-29-11-9-26(3)47(22-29)38(51)31-7-5-6-8-34(31)49-41-15-16-42-49/h5-8,13-21,24-27,29-30H,9-12,22-23H2,1-4H3/t26-,27-,29-,30-/m1/s1.
What are the key properties of [(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone?
[(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 729.85 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-methyl-5-(2-propan-2-ylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-[4-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 145108175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).