ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate

C21H25N5O4 — CID 4892691

IUPACethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H25N5O4/c1-4-30-17(27)13-26-16(12-25-10-9-14-7-5-6-8-15(14)11-25)22-19-18(26)20(28)24(3)21(29)23(19)2/h5-8H,4,9-13H2,1-3H3
InChIKeyWMHJTSSOXCWCNG-UHFFFAOYSA-N
MW411.46 g/mol
LogP0.56
Rot. Bonds5

About ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate

ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate (PubChem CID 4892691) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
PubChem CID4892691
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Nameethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
SMILESCCOC(=O)Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H25N5O4/c1-4-30-17(27)13-26-16(12-25-10-9-14-7-5-6-8-15(14)11-25)22-19-18(26)20(28)24(3)21(29)23(19)2/h5-8H,4,9-13H2,1-3H3
InChIKeyWMHJTSSOXCWCNG-UHFFFAOYSA-N
XLogP0.56
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate (CID 4892691) is ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate is CCOC(=O)Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The InChIKey is WMHJTSSOXCWCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-4-30-17(27)13-26-16(12-25-10-9-14-7-5-6-8-15(14)11-25)22-19-18(26)20(28)24(3)21(29)23(19)2/h5-8H,4,9-13H2,1-3H3.
What are the key properties of ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate has a molecular weight of 411.46 g/mol, XLogP of 0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 4892691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).