(3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid

C21H26N4O6 — CID 168881836

IUPAC(3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C1CCN(c2ccc(OC3CCC(C(=O)N4CC[C@@H](C(=O)O)C4)CC3)nc2)C(=O)N1
InChIInChI=1S/C21H26N4O6/c26-17-8-10-25(21(30)23-17)15-3-6-18(22-11-15)31-16-4-1-13(2-5-16)19(27)24-9-7-14(12-24)20(28)29/h3,6,11,13-14,16H,1-2,4-5,7-10,12H2,(H,28,29)(H,23,26,30)/t13?,14-,16?/m1/s1
InChIKeyACKOHNFXWOABKT-NPCAHTBFSA-N
MW430.46 g/mol
LogP1.40
Rot. Bonds5

About (3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid

(3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 168881836) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is (3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID168881836
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name(3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C1CCN(c2ccc(OC3CCC(C(=O)N4CC[C@@H](C(=O)O)C4)CC3)nc2)C(=O)N1
InChIInChI=1S/C21H26N4O6/c26-17-8-10-25(21(30)23-17)15-3-6-18(22-11-15)31-16-4-1-13(2-5-16)19(27)24-9-7-14(12-24)20(28)29/h3,6,11,13-14,16H,1-2,4-5,7-10,12H2,(H,28,29)(H,23,26,30)/t13?,14-,16?/m1/s1
InChIKeyACKOHNFXWOABKT-NPCAHTBFSA-N
XLogP1.40
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid (CID 168881836) is (3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid is O=C1CCN(c2ccc(OC3CCC(C(=O)N4CC[C@@H](C(=O)O)C4)CC3)nc2)C(=O)N1.
What is the InChIKey of (3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ACKOHNFXWOABKT-NPCAHTBFSA-N. The full InChI is InChI=1S/C21H26N4O6/c26-17-8-10-25(21(30)23-17)15-3-6-18(22-11-15)31-16-4-1-13(2-5-16)19(27)24-9-7-14(12-24)20(28)29/h3,6,11,13-14,16H,1-2,4-5,7-10,12H2,(H,28,29)(H,23,26,30)/t13?,14-,16?/m1/s1.
What are the key properties of (3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 430.46 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168881836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).