(3,7-dimethyl-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

C21H26ClN5O2 — CID 120823865

IUPAC(3,7-dimethyl-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
SMILESCc1c(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)oc2c(C)cccc12.Cl
InChIInChI=1S/C21H25N5O2.ClH/c1-13-4-3-5-16-14(2)19(28-18(13)16)21(27)25-9-6-15(7-10-25)20-24-23-17-12-22-8-11-26(17)20;/h3-5,15,22H,6-12H2,1-2H3;1H
InChIKeyCXVYGGZEXVPDGS-UHFFFAOYSA-N
MW415.93 g/mol
LogP3.19
Rot. Bonds2

About (3,7-dimethyl-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

(3,7-dimethyl-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 120823865) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is (3,7-dimethyl-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(3,7-dimethyl-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 CID120823865
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name(3,7-dimethyl-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
SMILESCc1c(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)oc2c(C)cccc12.Cl
InChIInChI=1S/C21H25N5O2.ClH/c1-13-4-3-5-16-14(2)19(28-18(13)16)21(27)25-9-6-15(7-10-25)20-24-23-17-12-22-8-11-26(17)20;/h3-5,15,22H,6-12H2,1-2H3;1H
InChIKeyCXVYGGZEXVPDGS-UHFFFAOYSA-N
XLogP3.19
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3,7-dimethyl-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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Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-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 (3,7-dimethyl-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 120823865) is (3,7-dimethyl-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 (3,7-dimethyl-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 (3,7-dimethyl-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 Cc1c(C(=O)N2CCC(c3nnc4n3CCNC4)CC2)oc2c(C)cccc12.Cl.
What is the InChIKey of (3,7-dimethyl-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 CXVYGGZEXVPDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.ClH/c1-13-4-3-5-16-14(2)19(28-18(13)16)21(27)25-9-6-15(7-10-25)20-24-23-17-12-22-8-11-26(17)20;/h3-5,15,22H,6-12H2,1-2H3;1H.
What are the key properties of (3,7-dimethyl-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?
(3,7-dimethyl-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 415.93 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-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 120823865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).