hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate

C29H40N8O4 — CID 175972292

IUPAChexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(NC)ccc1C(=O)OCCCCCC)c(=O)n2C
InChIInChI=1S/C29H40N8O4/c1-5-7-9-10-17-41-27(39)21-13-14-23(31-3)32-22(21)19-37-26(38)24-25(34(4)29(37)40)33-28(36(24)16-8-6-2)35-15-11-12-20(30)18-35/h13-14,20H,5,7,9-12,15-19,30H2,1-4H3,(H,31,32)
InChIKeySZHOWSYYGHWFOX-UHFFFAOYSA-N
MW564.69 g/mol
LogP2.07
Rot. Bonds11

About hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate

hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate (PubChem CID 175972292) has the molecular formula C29H40N8O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namehexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate
PubChem CID175972292
Molecular FormulaC29H40N8O4
Molecular Weight564.69 g/mol
Exact Mass564.32
IUPAC Namehexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(NC)ccc1C(=O)OCCCCCC)c(=O)n2C
InChIInChI=1S/C29H40N8O4/c1-5-7-9-10-17-41-27(39)21-13-14-23(31-3)32-22(21)19-37-26(38)24-25(34(4)29(37)40)33-28(36(24)16-8-6-2)35-15-11-12-20(30)18-35/h13-14,20H,5,7,9-12,15-19,30H2,1-4H3,(H,31,32)
InChIKeySZHOWSYYGHWFOX-UHFFFAOYSA-N
XLogP2.07
TPSA142.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate?
The IUPAC name of hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate (CID 175972292) is hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate.
What is the SMILES notation for hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate?
The canonical SMILES for hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(NC)ccc1C(=O)OCCCCCC)c(=O)n2C.
What is the InChIKey of hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate?
The InChIKey is SZHOWSYYGHWFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O4/c1-5-7-9-10-17-41-27(39)21-13-14-23(31-3)32-22(21)19-37-26(38)24-25(34(4)29(37)40)33-28(36(24)16-8-6-2)35-15-11-12-20(30)18-35/h13-14,20H,5,7,9-12,15-19,30H2,1-4H3,(H,31,32).
What are the key properties of hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate?
hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate has a molecular weight of 564.69 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-(methylamino)pyridine-3-carboxylate is sourced from PubChem (CID 175972292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).