morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate

C52H70ClN9O10 — CID 91502771

IUPACmorpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate
SMILESO=C(Cl)N1CCOCC1.[C-]#[N+]C(C(O)O)C(C(=O)OC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1.[C-]#[N+]C(COOC)C(C(=O)OC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C24H32N4O4.C23H30N4O4.C5H8ClNO2/c1-14-7-9-18(10-8-14)22-26-23(28-27-22)20(19(25-5)13-31-30-6)24(29)32-21-16(3)11-15(2)12-17(21)4;1-12-6-8-16(9-7-12)20-25-21(27-26-20)17(18(24-5)22(28)29)23(30)31-19-14(3)10-13(2)11-15(19)4;6-5(8)7-1-3-9-4-2-7/h7-10,15-17,19-21H,11-13H2,1-4,6H3,(H,26,27,28);6-9,13-15,17-19,22,28-29H,10-11H2,1-4H3,(H,25,26,27);1-4H2
InChIKeyHPXHHTXMMCDRML-UHFFFAOYSA-N
MW1016.64 g/mol
LogP8.10
Rot. Bonds14

About morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate

morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate (PubChem CID 91502771) has the molecular formula C52H70ClN9O10 and a molecular weight of 1016.64 g/mol. Its IUPAC name is morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate.

Molecular Properties

Compound Namemorpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate
PubChem CID91502771
Molecular FormulaC52H70ClN9O10
Molecular Weight1016.64 g/mol
Exact Mass1015.49
IUPAC Namemorpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate
SMILESO=C(Cl)N1CCOCC1.[C-]#[N+]C(C(O)O)C(C(=O)OC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1.[C-]#[N+]C(COOC)C(C(=O)OC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1
InChIInChI=1S/C24H32N4O4.C23H30N4O4.C5H8ClNO2/c1-14-7-9-18(10-8-14)22-26-23(28-27-22)20(19(25-5)13-31-30-6)24(29)32-21-16(3)11-15(2)12-17(21)4;1-12-6-8-16(9-7-12)20-25-21(27-26-20)17(18(24-5)22(28)29)23(30)31-19-14(3)10-13(2)11-15(19)4;6-5(8)7-1-3-9-4-2-7/h7-10,15-17,19-21H,11-13H2,1-4,6H3,(H,26,27,28);6-9,13-15,17-19,22,28-29H,10-11H2,1-4H3,(H,25,26,27);1-4H2
InChIKeyHPXHHTXMMCDRML-UHFFFAOYSA-N
XLogP8.10
TPSA232.92 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.64
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate?
The IUPAC name of morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate (CID 91502771) is morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate.
What is the SMILES notation for morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate?
The canonical SMILES for morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate is O=C(Cl)N1CCOCC1.[C-]#[N+]C(C(O)O)C(C(=O)OC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1.[C-]#[N+]C(COOC)C(C(=O)OC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)cc2)n[nH]1.
What is the InChIKey of morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate?
The InChIKey is HPXHHTXMMCDRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4.C23H30N4O4.C5H8ClNO2/c1-14-7-9-18(10-8-14)22-26-23(28-27-22)20(19(25-5)13-31-30-6)24(29)32-21-16(3)11-15(2)12-17(21)4;1-12-6-8-16(9-7-12)20-25-21(27-26-20)17(18(24-5)22(28)29)23(30)31-19-14(3)10-13(2)11-15(19)4;6-5(8)7-1-3-9-4-2-7/h7-10,15-17,19-21H,11-13H2,1-4,6H3,(H,26,27,28);6-9,13-15,17-19,22,28-29H,10-11H2,1-4H3,(H,25,26,27);1-4H2.
What are the key properties of morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate?
morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate has a molecular weight of 1016.64 g/mol, XLogP of 8.10, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for morpholine-4-carbonyl chloride;(2,4,6-trimethylcyclohexyl) 4,4-dihydroxy-3-isocyano-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate;(2,4,6-trimethylcyclohexyl) 3-isocyano-4-methylperoxy-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanoate is sourced from PubChem (CID 91502771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).