7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C22H31N5O — CID 95834003

IUPAC7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESc1cc(CN2CCn3c(nnc3[C@H]3CCCCN3)C2)cc(OC2CCCC2)c1
InChIInChI=1S/C22H31N5O/c1-2-8-18(7-1)28-19-9-5-6-17(14-19)15-26-12-13-27-21(16-26)24-25-22(27)20-10-3-4-11-23-20/h5-6,9,14,18,20,23H,1-4,7-8,10-13,15-16H2/t20-/m1/s1
InChIKeyXCFLQCQYACATEI-HXUWFJFHSA-N
MW381.52 g/mol
LogP3.43
Rot. Bonds5

About 7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 95834003) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID95834003
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESc1cc(CN2CCn3c(nnc3[C@H]3CCCCN3)C2)cc(OC2CCCC2)c1
InChIInChI=1S/C22H31N5O/c1-2-8-18(7-1)28-19-9-5-6-17(14-19)15-26-12-13-27-21(16-26)24-25-22(27)20-10-3-4-11-23-20/h5-6,9,14,18,20,23H,1-4,7-8,10-13,15-16H2/t20-/m1/s1
InChIKeyXCFLQCQYACATEI-HXUWFJFHSA-N
XLogP3.43
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 95834003) is 7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is c1cc(CN2CCn3c(nnc3[C@H]3CCCCN3)C2)cc(OC2CCCC2)c1.
What is the InChIKey of 7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is XCFLQCQYACATEI-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31N5O/c1-2-8-18(7-1)28-19-9-5-6-17(14-19)15-26-12-13-27-21(16-26)24-25-22(27)20-10-3-4-11-23-20/h5-6,9,14,18,20,23H,1-4,7-8,10-13,15-16H2/t20-/m1/s1.
What are the key properties of 7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 381.52 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-cyclopentyloxyphenyl)methyl]-3-[(2R)-piperidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 95834003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).