[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate

C23H23N7O5 — CID 3040270

IUPAC[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate
SMILESCN(CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1cccnc1)C(=O)c1cccnc1
InChIInChI=1S/C23H23N7O5/c1-27(20(31)15-6-4-8-24-10-15)12-17(35-22(33)16-7-5-9-25-11-16)13-30-14-26-19-18(30)21(32)29(3)23(34)28(19)2/h4-11,14,17H,12-13H2,1-3H3
InChIKeyJWOAHBGIMRMGOY-UHFFFAOYSA-N
MW477.48 g/mol
LogP0.22
Rot. Bonds7

About [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate

[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate (PubChem CID 3040270) has the molecular formula C23H23N7O5 and a molecular weight of 477.48 g/mol. Its IUPAC name is [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate
PubChem CID3040270
Molecular FormulaC23H23N7O5
Molecular Weight477.48 g/mol
Exact Mass477.18
IUPAC Name[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate
SMILESCN(CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1cccnc1)C(=O)c1cccnc1
InChIInChI=1S/C23H23N7O5/c1-27(20(31)15-6-4-8-24-10-15)12-17(35-22(33)16-7-5-9-25-11-16)13-30-14-26-19-18(30)21(32)29(3)23(34)28(19)2/h4-11,14,17H,12-13H2,1-3H3
InChIKeyJWOAHBGIMRMGOY-UHFFFAOYSA-N
XLogP0.22
TPSA134.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate?
The IUPAC name of [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate (CID 3040270) is [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate is CN(CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OC(=O)c1cccnc1)C(=O)c1cccnc1.
What is the InChIKey of [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate?
The InChIKey is JWOAHBGIMRMGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O5/c1-27(20(31)15-6-4-8-24-10-15)12-17(35-22(33)16-7-5-9-25-11-16)13-30-14-26-19-18(30)21(32)29(3)23(34)28(19)2/h4-11,14,17H,12-13H2,1-3H3.
What are the key properties of [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate?
[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate has a molecular weight of 477.48 g/mol, XLogP of 0.22, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[methyl(pyridine-3-carbonyl)amino]propan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 3040270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).