(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride

C21H28ClN5O2 — CID 120823997

IUPAC(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCc1cc2c(cc1C)OC(C(=O)N1CCC(c3nnc4n3CCNC4)CC1)C2.Cl
InChIInChI=1S/C21H27N5O2.ClH/c1-13-9-16-11-18(28-17(16)10-14(13)2)21(27)25-6-3-15(4-7-25)20-24-23-19-12-22-5-8-26(19)20;/h9-10,15,18,22H,3-8,11-12H2,1-2H3;1H
InChIKeyILIWGQOLPWYBRB-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.13
Rot. Bonds2

About (5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride

(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 120823997) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is (5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
PubChem CID120823997
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
SMILESCc1cc2c(cc1C)OC(C(=O)N1CCC(c3nnc4n3CCNC4)CC1)C2.Cl
InChIInChI=1S/C21H27N5O2.ClH/c1-13-9-16-11-18(28-17(16)10-14(13)2)21(27)25-6-3-15(4-7-25)20-24-23-19-12-22-5-8-26(19)20;/h9-10,15,18,22H,3-8,11-12H2,1-2H3;1H
InChIKeyILIWGQOLPWYBRB-UHFFFAOYSA-N
XLogP2.13
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride with MolForge

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Related Compounds

[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 120824006
(5-bromo-3-methylfuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824231
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 120824133
[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 96561469
(2-methyl-5-methylsulfanylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824065
(3,5-dimethoxy-4-methylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823969
2-(3-methoxy-4-methylphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823703
2-(5-methylthiophen-2-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120833417
2-(2,4-dimethylphenyl)sulfanyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823450
(7-methyl-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120824207
(2S)-2-(dimethylamino)-3-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 120833549
3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 73439810

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride (CID 120823997) is (5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride is Cc1cc2c(cc1C)OC(C(=O)N1CCC(c3nnc4n3CCNC4)CC1)C2.Cl.
What is the InChIKey of (5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is ILIWGQOLPWYBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.ClH/c1-13-9-16-11-18(28-17(16)10-14(13)2)21(27)25-6-3-15(4-7-25)20-24-23-19-12-22-5-8-26(19)20;/h9-10,15,18,22H,3-8,11-12H2,1-2H3;1H.
What are the key properties of (5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride?
(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 120823997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).