5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C26H25N3O3 — CID 122627216

IUPAC5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESC#Cc1ccc(-c2cn3c(n2)CN(CCc2ccc4c(c2C)COC4=O)CC3)cc1OC
InChIInChI=1S/C26H25N3O3/c1-4-18-5-6-20(13-24(18)31-3)23-14-29-12-11-28(15-25(29)27-23)10-9-19-7-8-21-22(17(19)2)16-32-26(21)30/h1,5-8,13-14H,9-12,15-16H2,2-3H3
InChIKeyPHCKESCRENHZKO-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.58
Rot. Bonds5

About 5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 122627216) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID122627216
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESC#Cc1ccc(-c2cn3c(n2)CN(CCc2ccc4c(c2C)COC4=O)CC3)cc1OC
InChIInChI=1S/C26H25N3O3/c1-4-18-5-6-20(13-24(18)31-3)23-14-29-12-11-28(15-25(29)27-23)10-9-19-7-8-21-22(17(19)2)16-32-26(21)30/h1,5-8,13-14H,9-12,15-16H2,2-3H3
InChIKeyPHCKESCRENHZKO-UHFFFAOYSA-N
XLogP3.58
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 122627216) is 5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is C#Cc1ccc(-c2cn3c(n2)CN(CCc2ccc4c(c2C)COC4=O)CC3)cc1OC.
What is the InChIKey of 5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is PHCKESCRENHZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-4-18-5-6-20(13-24(18)31-3)23-14-29-12-11-28(15-25(29)27-23)10-9-19-7-8-21-22(17(19)2)16-32-26(21)30/h1,5-8,13-14H,9-12,15-16H2,2-3H3.
What are the key properties of 5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 427.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-ethynyl-3-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 122627216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).