methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate

C24H28N6O4 — CID 155511281

IUPACmethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C(=O)OC)c(=O)n2C
InChIInChI=1S/C24H28N6O4/c1-4-5-13-29-19-20(26-23(29)28-12-8-10-17(25)15-28)27(2)24(33)30(21(19)31)14-16-9-6-7-11-18(16)22(32)34-3/h6-7,9,11,17H,8,10,12-15,25H2,1-3H3/t17-/m1/s1
InChIKeyRYCQOHVTWIZBAD-QGZVFWFLSA-N
MW464.53 g/mol
LogP0.68
Rot. Bonds5

About methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate

methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate (PubChem CID 155511281) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate
PubChem CID155511281
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Namemethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C(=O)OC)c(=O)n2C
InChIInChI=1S/C24H28N6O4/c1-4-5-13-29-19-20(26-23(29)28-12-8-10-17(25)15-28)27(2)24(33)30(21(19)31)14-16-9-6-7-11-18(16)22(32)34-3/h6-7,9,11,17H,8,10,12-15,25H2,1-3H3/t17-/m1/s1
InChIKeyRYCQOHVTWIZBAD-QGZVFWFLSA-N
XLogP0.68
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate (CID 155511281) is methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C(=O)OC)c(=O)n2C.
What is the InChIKey of methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate?
The InChIKey is RYCQOHVTWIZBAD-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-4-5-13-29-19-20(26-23(29)28-12-8-10-17(25)15-28)27(2)24(33)30(21(19)31)14-16-9-6-7-11-18(16)22(32)34-3/h6-7,9,11,17H,8,10,12-15,25H2,1-3H3/t17-/m1/s1.
What are the key properties of methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate?
methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate has a molecular weight of 464.53 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoate is sourced from PubChem (CID 155511281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).