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Methyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate

C23H28N7O4+ — CID 146676827

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate
SMILESCC#CCN1/C(=[N+]2\CCC[C@@H](N)C2)N=C2C1C(=O)N(Cc1ncccc1C(=O)OC)C(=O)N2C
InChIInChI=1S/C23H28N7O4/c1-4-5-12-29-18-19(26-22(29)28-11-7-8-15(24)13-28)27(2)23(33)30(20(18)31)14-17-16(21(32)34-3)9-6-10-25-17/h6,9-10,15,18H,7-8,11-14,24H2,1-3H3/q+1/t15-,18?/m1/s1
InChIKeyFLSKZCYZRRPMQF-NNJIEVJOSA-N
MW466.52 g/mol
LogP-0.14
Rot. Bonds4

About Methyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate

Methyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate (PubChem CID 146676827) has the molecular formula C23H28N7O4+ and a molecular weight of 466.52 g/mol. Its IUPAC name is methyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound NameMethyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate
PubChem CID146676827
Molecular FormulaC23H28N7O4+
Molecular Weight466.52 g/mol
Exact Mass466.22
IUPAC Namemethyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate
SMILESCC#CCN1/C(=[N+]2\CCC[C@@H](N)C2)N=C2C1C(=O)N(Cc1ncccc1C(=O)OC)C(=O)N2C
InChIInChI=1S/C23H28N7O4/c1-4-5-12-29-18-19(26-22(29)28-11-7-8-15(24)13-28)27(2)23(33)30(20(18)31)14-17-16(21(32)34-3)9-6-10-25-17/h6,9-10,15,18H,7-8,11-14,24H2,1-3H3/q+1/t15-,18?/m1/s1
InChIKeyFLSKZCYZRRPMQF-NNJIEVJOSA-N
XLogP-0.14
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Methyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of Methyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate (CID 146676827) is methyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for Methyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for Methyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate is CC#CCN1/C(=[N+]2\CCC[C@@H](N)C2)N=C2C1C(=O)N(Cc1ncccc1C(=O)OC)C(=O)N2C.
What is the InChIKey of Methyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate?
The InChIKey is FLSKZCYZRRPMQF-NNJIEVJOSA-N. The full InChI is InChI=1S/C23H28N7O4/c1-4-5-12-29-18-19(26-22(29)28-11-7-8-15(24)13-28)27(2)23(33)30(20(18)31)14-17-16(21(32)34-3)9-6-10-25-17/h6,9-10,15,18H,7-8,11-14,24H2,1-3H3/q+1/t15-,18?/m1/s1.
What are the key properties of Methyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate?
Methyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate has a molecular weight of 466.52 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 2-[[8-[(3R)-3-aminopiperidin-1-ium-1-ylidene]-7-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-1-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 146676827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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