benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate

C23H25N3O5 — CID 168881771

IUPACbenzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESO=C1CCN(c2ccc(OC3CCC(C(=O)OCc4ccccc4)CC3)nc2)C(=O)N1
InChIInChI=1S/C23H25N3O5/c27-20-12-13-26(23(29)25-20)18-8-11-21(24-14-18)31-19-9-6-17(7-10-19)22(28)30-15-16-4-2-1-3-5-16/h1-5,8,11,14,17,19H,6-7,9-10,12-13,15H2,(H,25,27,29)
InChIKeyOGCKWEKFRIFISM-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.21
Rot. Bonds6

About benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate

benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 168881771) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID168881771
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namebenzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESO=C1CCN(c2ccc(OC3CCC(C(=O)OCc4ccccc4)CC3)nc2)C(=O)N1
InChIInChI=1S/C23H25N3O5/c27-20-12-13-26(23(29)25-20)18-8-11-21(24-14-18)31-19-9-6-17(7-10-19)22(28)30-15-16-4-2-1-3-5-16/h1-5,8,11,14,17,19H,6-7,9-10,12-13,15H2,(H,25,27,29)
InChIKeyOGCKWEKFRIFISM-UHFFFAOYSA-N
XLogP3.21
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

benzyl (3R,5S)-4-[2-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]ethyl]-3,5-dimethylpiperazine-1-carboxylate
CID 166552814
4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
CID 168882205
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
benzyl 4-(piperazine-1-carbonyl)cyclohexane-1-carboxylate
CID 66773233
benzyl N-[7-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 167463597
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
1-[5-(2,4-dioxo-1,3-diazinan-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 170163995
benzyl 1,2-diazaspiro[3.5]nonane-7-carboxylate
CID 175911999
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
2-phenyl-N-[6-[1-[6-[(2-phenylacetyl)amino]-3-pyridinyl]piperidin-4-yl]oxy-3-pyridinyl]acetamide
CID 121256369
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 168881771) is benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate is O=C1CCN(c2ccc(OC3CCC(C(=O)OCc4ccccc4)CC3)nc2)C(=O)N1.
What is the InChIKey of benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is OGCKWEKFRIFISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c27-20-12-13-26(23(29)25-20)18-8-11-21(24-14-18)31-19-9-6-17(7-10-19)22(28)30-15-16-4-2-1-3-5-16/h1-5,8,11,14,17,19H,6-7,9-10,12-13,15H2,(H,25,27,29).
What are the key properties of benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 168881771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).