(3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol

C18H27N7O — CID 30936412

IUPAC(3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol
SMILESCc1nccnc1N1CCC(Cn2cc(CN3CC[C@@H](O)C3)nn2)CC1
InChIInChI=1S/C18H27N7O/c1-14-18(20-6-5-19-14)24-8-2-15(3-9-24)10-25-12-16(21-22-25)11-23-7-4-17(26)13-23/h5-6,12,15,17,26H,2-4,7-11,13H2,1H3/t17-/m1/s1
InChIKeyLBKNZSJCKFUNRI-QGZVFWFLSA-N
MW357.46 g/mol
LogP0.86
Rot. Bonds5

About (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol (PubChem CID 30936412) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol
PubChem CID30936412
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name(3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol
SMILESCc1nccnc1N1CCC(Cn2cc(CN3CC[C@@H](O)C3)nn2)CC1
InChIInChI=1S/C18H27N7O/c1-14-18(20-6-5-19-14)24-8-2-15(3-9-24)10-25-12-16(21-22-25)11-23-7-4-17(26)13-23/h5-6,12,15,17,26H,2-4,7-11,13H2,1H3/t17-/m1/s1
InChIKeyLBKNZSJCKFUNRI-QGZVFWFLSA-N
XLogP0.86
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol (CID 30936412) is (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol is Cc1nccnc1N1CCC(Cn2cc(CN3CC[C@@H](O)C3)nn2)CC1.
What is the InChIKey of (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol?
The InChIKey is LBKNZSJCKFUNRI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27N7O/c1-14-18(20-6-5-19-14)24-8-2-15(3-9-24)10-25-12-16(21-22-25)11-23-7-4-17(26)13-23/h5-6,12,15,17,26H,2-4,7-11,13H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol has a molecular weight of 357.46 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[1-[[1-(3-methylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 30936412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).