methyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate

C22H26N4O4 — CID 164621648

IUPACmethyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(C(=O)OC)cc2)c1=O
InChIInChI=1S/C22H26N4O4/c1-3-4-12-25-19(24-11-5-6-18(23)15-24)13-20(27)26(22(25)29)14-16-7-9-17(10-8-16)21(28)30-2/h7-10,13,18H,5-6,11-12,14-15,23H2,1-2H3/t18-/m1/s1
InChIKeyOQRLUHAJWAOVBM-GOSISDBHSA-N
MW410.47 g/mol
LogP0.80
Rot. Bonds5

About methyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate

methyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate (PubChem CID 164621648) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate
PubChem CID164621648
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Namemethyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(C(=O)OC)cc2)c1=O
InChIInChI=1S/C22H26N4O4/c1-3-4-12-25-19(24-11-5-6-18(23)15-24)13-20(27)26(22(25)29)14-16-7-9-17(10-8-16)21(28)30-2/h7-10,13,18H,5-6,11-12,14-15,23H2,1-2H3/t18-/m1/s1
InChIKeyOQRLUHAJWAOVBM-GOSISDBHSA-N
XLogP0.80
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate (CID 164621648) is methyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate is CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(C(=O)OC)cc2)c1=O.
What is the InChIKey of methyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate?
The InChIKey is OQRLUHAJWAOVBM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-3-4-12-25-19(24-11-5-6-18(23)15-24)13-20(27)26(22(25)29)14-16-7-9-17(10-8-16)21(28)30-2/h7-10,13,18H,5-6,11-12,14-15,23H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate?
methyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate has a molecular weight of 410.47 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]benzoate is sourced from PubChem (CID 164621648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).