[3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate

C113H139N13O25 — CID 160811009

IUPAC[3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate
SMILESCC1(C)CC(N=C=O)CC(C)(Cn2c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c(=O)n(CC3(C)CC(OC#N)CC(C)(C)C3)c2=O)C1.CC1(C)CCCC(NC(=O)c2ccc3c(c2)C(=O)N(C2CC(C)(C)CC(C)(Cn4c(=O)n(CC5(C)CC(N6C(=O)c7ccc(OC=O)cc7C6=O)CC(C)(C)C5)c(=O)n(CC5(C)CC(N6C(=O)c7ccc(C(=O)O)cc7C6=O)CC(C)(C)C5)c4=O)C2)C3=O)C1.O=COc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C68H81N7O14.C36H54N6O6.C9H4O5/c1-62(2)20-12-13-40(24-62)69-51(77)38-14-17-45-48(21-38)55(81)73(52(45)78)41-25-63(3,4)31-66(9,28-41)34-70-59(86)71(35-67(10)29-42(26-64(5,6)32-67)74-53(79)46-18-15-39(58(84)85)22-49(46)56(74)82)61(88)72(60(70)87)36-68(11)30-43(27-65(7,8)33-68)75-54(80)47-19-16-44(89-37-76)23-50(47)57(75)83;1-31(2)10-25(38-23-43)12-34(7,16-31)19-40-28(45)41(20-35(8)13-26(39-24-44)11-32(3,4)17-35)30(47)42(29(40)46)21-36(9)15-27(48-22-37)14-33(5,6)18-36;10-4-13-5-1-2-6-7(3-5)9(12)14-8(6)11/h14-19,21-23,37,40-43H,12-13,20,24-36H2,1-11H3,(H,69,77)(H,84,85);25-27H,10-21H2,1-9H3;1-4H
InChIKeySEHULEANUUPFCB-UHFFFAOYSA-N
MW2079.42 g/mol
LogP14.38
Rot. Bonds25

About [3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate

[3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate (PubChem CID 160811009) has the molecular formula C113H139N13O25 and a molecular weight of 2079.42 g/mol. Its IUPAC name is [3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate.

Molecular Properties

Compound Name[3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate
PubChem CID160811009
Molecular FormulaC113H139N13O25
Molecular Weight2079.42 g/mol
Exact Mass2078.00
IUPAC Name[3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate
SMILESCC1(C)CC(N=C=O)CC(C)(Cn2c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c(=O)n(CC3(C)CC(OC#N)CC(C)(C)C3)c2=O)C1.CC1(C)CCCC(NC(=O)c2ccc3c(c2)C(=O)N(C2CC(C)(C)CC(C)(Cn4c(=O)n(CC5(C)CC(N6C(=O)c7ccc(OC=O)cc7C6=O)CC(C)(C)C5)c(=O)n(CC5(C)CC(N6C(=O)c7ccc(C(=O)O)cc7C6=O)CC(C)(C)C5)c4=O)C2)C3=O)C1.O=COc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C68H81N7O14.C36H54N6O6.C9H4O5/c1-62(2)20-12-13-40(24-62)69-51(77)38-14-17-45-48(21-38)55(81)73(52(45)78)41-25-63(3,4)31-66(9,28-41)34-70-59(86)71(35-67(10)29-42(26-64(5,6)32-67)74-53(79)46-18-15-39(58(84)85)22-49(46)56(74)82)61(88)72(60(70)87)36-68(11)30-43(27-65(7,8)33-68)75-54(80)47-19-16-44(89-37-76)23-50(47)57(75)83;1-31(2)10-25(38-23-43)12-34(7,16-31)19-40-28(45)41(20-35(8)13-26(39-24-44)11-32(3,4)17-35)30(47)42(29(40)46)21-36(9)15-27(48-22-37)14-33(5,6)18-36;10-4-13-5-1-2-6-7(3-5)9(12)14-8(6)11/h14-19,21-23,37,40-43H,12-13,20,24-36H2,1-11H3,(H,69,77)(H,84,85);25-27H,10-21H2,1-9H3;1-4H
InChIKeySEHULEANUUPFCB-UHFFFAOYSA-N
XLogP14.38
TPSA498.39 Ų
H-Bond Donors2
H-Bond Acceptors33
Rotatable Bonds25
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002079.42
LogP ≤ 514.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze [3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate?
The IUPAC name of [3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate (CID 160811009) is [3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate.
What is the SMILES notation for [3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate?
The canonical SMILES for [3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate is CC1(C)CC(N=C=O)CC(C)(Cn2c(=O)n(CC3(C)CC(N=C=O)CC(C)(C)C3)c(=O)n(CC3(C)CC(OC#N)CC(C)(C)C3)c2=O)C1.CC1(C)CCCC(NC(=O)c2ccc3c(c2)C(=O)N(C2CC(C)(C)CC(C)(Cn4c(=O)n(CC5(C)CC(N6C(=O)c7ccc(OC=O)cc7C6=O)CC(C)(C)C5)c(=O)n(CC5(C)CC(N6C(=O)c7ccc(C(=O)O)cc7C6=O)CC(C)(C)C5)c4=O)C2)C3=O)C1.O=COc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of [3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate?
The InChIKey is SEHULEANUUPFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H81N7O14.C36H54N6O6.C9H4O5/c1-62(2)20-12-13-40(24-62)69-51(77)38-14-17-45-48(21-38)55(81)73(52(45)78)41-25-63(3,4)31-66(9,28-41)34-70-59(86)71(35-67(10)29-42(26-64(5,6)32-67)74-53(79)46-18-15-39(58(84)85)22-49(46)56(74)82)61(88)72(60(70)87)36-68(11)30-43(27-65(7,8)33-68)75-54(80)47-19-16-44(89-37-76)23-50(47)57(75)83;1-31(2)10-25(38-23-43)12-34(7,16-31)19-40-28(45)41(20-35(8)13-26(39-24-44)11-32(3,4)17-35)30(47)42(29(40)46)21-36(9)15-27(48-22-37)14-33(5,6)18-36;10-4-13-5-1-2-6-7(3-5)9(12)14-8(6)11/h14-19,21-23,37,40-43H,12-13,20,24-36H2,1-11H3,(H,69,77)(H,84,85);25-27H,10-21H2,1-9H3;1-4H.
What are the key properties of [3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate?
[3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate has a molecular weight of 2079.42 g/mol, XLogP of 14.38, 25 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,5-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl] cyanate;2-[3-[[3-[[5-[5-[(3,3-dimethylcyclohexyl)carbamoyl]-1,3-dioxoisoindol-2-yl]-1,3,3-trimethylcyclohexyl]methyl]-5-[[5-(5-formyloxy-1,3-dioxoisoindol-2-yl)-1,3,3-trimethylcyclohexyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]-3,5,5-trimethylcyclohexyl]-1,3-dioxoisoindole-5-carboxylic acid;(1,3-dioxo-2-benzofuran-5-yl) formate is sourced from PubChem (CID 160811009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).