4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one

C24H26N6O2 — CID 165154390

IUPAC4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(-c2cnc(N)c(OC(C)c3cccc4[nH]c(=O)[nH]c34)n2)cc2c1CCN(C)C2
InChIInChI=1S/C24H26N6O2/c1-13-9-15(10-16-12-30(3)8-7-17(13)16)20-11-26-22(25)23(27-20)32-14(2)18-5-4-6-19-21(18)29-24(31)28-19/h4-6,9-11,14H,7-8,12H2,1-3H3,(H2,25,26)(H2,28,29,31)
InChIKeyJCWUBXYHWAXDGS-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.33
Rot. Bonds4

About 4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one

4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 165154390) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID165154390
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cc(-c2cnc(N)c(OC(C)c3cccc4[nH]c(=O)[nH]c34)n2)cc2c1CCN(C)C2
InChIInChI=1S/C24H26N6O2/c1-13-9-15(10-16-12-30(3)8-7-17(13)16)20-11-26-22(25)23(27-20)32-14(2)18-5-4-6-19-21(18)29-24(31)28-19/h4-6,9-11,14H,7-8,12H2,1-3H3,(H2,25,26)(H2,28,29,31)
InChIKeyJCWUBXYHWAXDGS-UHFFFAOYSA-N
XLogP3.33
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one (CID 165154390) is 4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one is Cc1cc(-c2cnc(N)c(OC(C)c3cccc4[nH]c(=O)[nH]c34)n2)cc2c1CCN(C)C2.
What is the InChIKey of 4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is JCWUBXYHWAXDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-13-9-15(10-16-12-30(3)8-7-17(13)16)20-11-26-22(25)23(27-20)32-14(2)18-5-4-6-19-21(18)29-24(31)28-19/h4-6,9-11,14H,7-8,12H2,1-3H3,(H2,25,26)(H2,28,29,31).
What are the key properties of 4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one?
4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 430.51 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-amino-6-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrazin-2-yl]oxyethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 165154390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).