methyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate

C19H29N5O5 — CID 170151849

IUPACmethyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate
SMILESCCCOc1nc2c([nH]c(=O)n2CCN2CCC(CCC(=O)OC)CC2)c(=O)[nH]1
InChIInChI=1S/C19H29N5O5/c1-3-12-29-18-21-16-15(17(26)22-18)20-19(27)24(16)11-10-23-8-6-13(7-9-23)4-5-14(25)28-2/h13H,3-12H2,1-2H3,(H,20,27)(H,21,22,26)
InChIKeyHBMFLVNBFBLGJK-UHFFFAOYSA-N
MW407.47 g/mol
LogP0.87
Rot. Bonds9

About methyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate

methyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate (PubChem CID 170151849) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate
PubChem CID170151849
Molecular FormulaC19H29N5O5
Molecular Weight407.47 g/mol
Exact Mass407.22
IUPAC Namemethyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate
SMILESCCCOc1nc2c([nH]c(=O)n2CCN2CCC(CCC(=O)OC)CC2)c(=O)[nH]1
InChIInChI=1S/C19H29N5O5/c1-3-12-29-18-21-16-15(17(26)22-18)20-19(27)24(16)11-10-23-8-6-13(7-9-23)4-5-14(25)28-2/h13H,3-12H2,1-2H3,(H,20,27)(H,21,22,26)
InChIKeyHBMFLVNBFBLGJK-UHFFFAOYSA-N
XLogP0.87
TPSA122.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate (CID 170151849) is methyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate is CCCOc1nc2c([nH]c(=O)n2CCN2CCC(CCC(=O)OC)CC2)c(=O)[nH]1.
What is the InChIKey of methyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate?
The InChIKey is HBMFLVNBFBLGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O5/c1-3-12-29-18-21-16-15(17(26)22-18)20-19(27)24(16)11-10-23-8-6-13(7-9-23)4-5-14(25)28-2/h13H,3-12H2,1-2H3,(H,20,27)(H,21,22,26).
What are the key properties of methyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate?
methyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate has a molecular weight of 407.47 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-(6,8-dioxo-2-propoxy-1,7-dihydropurin-9-yl)ethyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 170151849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).