6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione

C24H27N5O3 — CID 71731604

IUPAC6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(OC)ccc3n2)c1=O
InChIInChI=1S/C24H27N5O3/c1-3-4-12-28-22(27-11-5-6-18(25)15-27)14-23(30)29(24(28)31)16-19-8-7-17-13-20(32-2)9-10-21(17)26-19/h7-10,13-14,18H,5-6,11-12,15-16,25H2,1-2H3/t18-/m1/s1
InChIKeyFJXWXOWWURDLGA-GOSISDBHSA-N
MW433.51 g/mol
LogP1.57
Rot. Bonds5

About 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione

6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione (PubChem CID 71731604) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione
PubChem CID71731604
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(OC)ccc3n2)c1=O
InChIInChI=1S/C24H27N5O3/c1-3-4-12-28-22(27-11-5-6-18(25)15-27)14-23(30)29(24(28)31)16-19-8-7-17-13-20(32-2)9-10-21(17)26-19/h7-10,13-14,18H,5-6,11-12,15-16,25H2,1-2H3/t18-/m1/s1
InChIKeyFJXWXOWWURDLGA-GOSISDBHSA-N
XLogP1.57
TPSA95.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.57
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 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione (CID 71731604) is 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione is CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3cc(OC)ccc3n2)c1=O.
What is the InChIKey of 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is FJXWXOWWURDLGA-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-3-4-12-28-22(27-11-5-6-18(25)15-27)14-23(30)29(24(28)31)16-19-8-7-17-13-20(32-2)9-10-21(17)26-19/h7-10,13-14,18H,5-6,11-12,15-16,25H2,1-2H3/t18-/m1/s1.
What are the key properties of 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione?
6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 433.51 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-3-[(6-methoxyquinolin-2-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 71731604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).