ethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate

C26H39N7O4 — CID 134151937

IUPACethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(C(=O)OCC)CC1)c(=O)n2C
InChIInChI=1S/C26H39N7O4/c1-4-6-14-32-21-22(28-25(32)31-13-7-9-20(27)18-31)29(3)26(36)33(23(21)34)15-8-12-30-16-10-19(11-17-30)24(35)37-5-2/h19-20H,5,7-18,27H2,1-3H3/t20-/m1/s1
InChIKeyXPFRJKUWANFLPV-HXUWFJFHSA-N
MW513.64 g/mol
LogP0.51
Rot. Bonds8

About ethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate

ethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate (PubChem CID 134151937) has the molecular formula C26H39N7O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is ethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate
PubChem CID134151937
Molecular FormulaC26H39N7O4
Molecular Weight513.64 g/mol
Exact Mass513.31
IUPAC Nameethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(C(=O)OCC)CC1)c(=O)n2C
InChIInChI=1S/C26H39N7O4/c1-4-6-14-32-21-22(28-25(32)31-13-7-9-20(27)18-31)29(3)26(36)33(23(21)34)15-8-12-30-16-10-19(11-17-30)24(35)37-5-2/h19-20H,5,7-18,27H2,1-3H3/t20-/m1/s1
InChIKeyXPFRJKUWANFLPV-HXUWFJFHSA-N
XLogP0.51
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 ethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate (CID 134151937) is ethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(C(=O)OCC)CC1)c(=O)n2C.
What is the InChIKey of ethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate?
The InChIKey is XPFRJKUWANFLPV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H39N7O4/c1-4-6-14-32-21-22(28-25(32)31-13-7-9-20(27)18-31)29(3)26(36)33(23(21)34)15-8-12-30-16-10-19(11-17-30)24(35)37-5-2/h19-20H,5,7-18,27H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate?
ethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 0.51, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 134151937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).