methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate

C23H29N5O4 — CID 666601

IUPACmethyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H29N5O4/c1-25-21-20(22(30)26(2)23(25)31)28(15-19(29)32-3)18(24-21)14-27-11-9-17(10-12-27)13-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
InChIKeyBCWYUYNEIBXTKY-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.06
Rot. Bonds6

About methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate

methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate (PubChem CID 666601) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
PubChem CID666601
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Namemethyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H29N5O4/c1-25-21-20(22(30)26(2)23(25)31)28(15-19(29)32-3)18(24-21)14-27-11-9-17(10-12-27)13-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
InChIKeyBCWYUYNEIBXTKY-UHFFFAOYSA-N
XLogP1.06
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate (CID 666601) is methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate is COC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
The InChIKey is BCWYUYNEIBXTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-25-21-20(22(30)26(2)23(25)31)28(15-19(29)32-3)18(24-21)14-27-11-9-17(10-12-27)13-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3.
What are the key properties of methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate?
methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate has a molecular weight of 439.52 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 666601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).