ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate

C25H29ClN6O4 — CID 155533304

IUPACethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Cl)cc1C(=O)OCC)c(=O)n2C
InChIInChI=1S/C25H29ClN6O4/c1-4-6-12-31-20-21(28-24(31)30-11-7-8-18(27)15-30)29(3)25(35)32(22(20)33)14-16-9-10-17(26)13-19(16)23(34)36-5-2/h9-10,13,18H,5,7-8,11-12,14-15,27H2,1-3H3/t18-/m1/s1
InChIKeyVCHMPLFDXLHUOD-GOSISDBHSA-N
MW513.00 g/mol
LogP1.73
Rot. Bonds6

About ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate

ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate (PubChem CID 155533304) has the molecular formula C25H29ClN6O4 and a molecular weight of 513.00 g/mol. Its IUPAC name is ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate.

Molecular Properties

Compound Nameethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate
PubChem CID155533304
Molecular FormulaC25H29ClN6O4
Molecular Weight513.00 g/mol
Exact Mass512.19
IUPAC Nameethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Cl)cc1C(=O)OCC)c(=O)n2C
InChIInChI=1S/C25H29ClN6O4/c1-4-6-12-31-20-21(28-24(31)30-11-7-8-18(27)15-30)29(3)25(35)32(22(20)33)14-16-9-10-17(26)13-19(16)23(34)36-5-2/h9-10,13,18H,5,7-8,11-12,14-15,27H2,1-3H3/t18-/m1/s1
InChIKeyVCHMPLFDXLHUOD-GOSISDBHSA-N
XLogP1.73
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 155519444
CID 155519444
CID 155531120
CID 155531120
CID 155544665
CID 155544665
CID 72699737
CID 72699737
CID 155511281
CID 155511281
CID 155515016
CID 155515016
CID 155526359
CID 155526359
CID 155526949
CID 155526949
CID 155531169
CID 155531169
CID 155531330
CID 155531330
CID 155544967
CID 155544967
CID 155545522
CID 155545522

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate?
The IUPAC name of ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate (CID 155533304) is ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate.
What is the SMILES notation for ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate?
The canonical SMILES for ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Cl)cc1C(=O)OCC)c(=O)n2C.
What is the InChIKey of ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate?
The InChIKey is VCHMPLFDXLHUOD-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29ClN6O4/c1-4-6-12-31-20-21(28-24(31)30-11-7-8-18(27)15-30)29(3)25(35)32(22(20)33)14-16-9-10-17(26)13-19(16)23(34)36-5-2/h9-10,13,18H,5,7-8,11-12,14-15,27H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate?
ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate has a molecular weight of 513.00 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate is sourced from PubChem (CID 155533304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).