8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione

C26H31N7O3 — CID 126962035

IUPAC8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione
SMILESCC#CCN1C(N2CCCC(N)C2)=NC2C1C(=O)N(Cc1cc(=O)n(C)c3ccccc13)C(=O)N2C
InChIInChI=1S/C26H31N7O3/c1-4-5-13-32-22-23(28-25(32)31-12-8-9-18(27)16-31)30(3)26(36)33(24(22)35)15-17-14-21(34)29(2)20-11-7-6-10-19(17)20/h6-7,10-11,14,18,22-23H,8-9,12-13,15-16,27H2,1-3H3
InChIKeyMBSAYHKEHYDOPO-UHFFFAOYSA-N
MW489.58 g/mol
LogP0.75
Rot. Bonds3

About 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione (PubChem CID 126962035) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione
PubChem CID126962035
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione
SMILESCC#CCN1C(N2CCCC(N)C2)=NC2C1C(=O)N(Cc1cc(=O)n(C)c3ccccc13)C(=O)N2C
InChIInChI=1S/C26H31N7O3/c1-4-5-13-32-22-23(28-25(32)31-12-8-9-18(27)16-31)30(3)26(36)33(24(22)35)15-17-14-21(34)29(2)20-11-7-6-10-19(17)20/h6-7,10-11,14,18,22-23H,8-9,12-13,15-16,27H2,1-3H3
InChIKeyMBSAYHKEHYDOPO-UHFFFAOYSA-N
XLogP0.75
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 50.75
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 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione (CID 126962035) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione is CC#CCN1C(N2CCCC(N)C2)=NC2C1C(=O)N(Cc1cc(=O)n(C)c3ccccc13)C(=O)N2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione?
The InChIKey is MBSAYHKEHYDOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-4-5-13-32-22-23(28-25(32)31-12-8-9-18(27)16-31)30(3)26(36)33(24(22)35)15-17-14-21(34)29(2)20-11-7-6-10-19(17)20/h6-7,10-11,14,18,22-23H,8-9,12-13,15-16,27H2,1-3H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione has a molecular weight of 489.58 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(1-methyl-2-oxoquinolin-4-yl)methyl]-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 126962035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).