(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C71H93N11O10S — CID 91472165

IUPAC(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(=O)(=O)CCCCCCCCCCCC)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C41H58N6O6S.C30H35N5O4/c1-8-11-12-13-14-15-16-17-18-19-25-54(50,51)45-33-22-20-21-32(28-33)37-43-38-34(40(48)52-36-30(5)26-29(4)27-31(36)6)35(42-7)39(47(38)44-37)53-41(49)46(23-9-2)24-10-3;1-8-14-34(15-9-2)30(37)39-28-24(31-7)23(29(36)38-25-20(5)16-19(4)17-21(25)6)27-32-26(33-35(27)28)22-12-10-18(3)11-13-22/h9-10,20-22,28-31,36,45H,2-3,8,11-19,23-27H2,1,4-6H3,(H,43,44);8-13,19-21,25H,1-2,14-17H2,3-6H3,(H,32,33)
InChIKeySBMDQVGMVGSPOY-UHFFFAOYSA-N
MW1292.66 g/mol
LogP16.53
Rot. Bonds29

About (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 91472165) has the molecular formula C71H93N11O10S and a molecular weight of 1292.66 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID91472165
Molecular FormulaC71H93N11O10S
Molecular Weight1292.66 g/mol
Exact Mass1291.68
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(=O)(=O)CCCCCCCCCCCC)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C41H58N6O6S.C30H35N5O4/c1-8-11-12-13-14-15-16-17-18-19-25-54(50,51)45-33-22-20-21-32(28-33)37-43-38-34(40(48)52-36-30(5)26-29(4)27-31(36)6)35(42-7)39(47(38)44-37)53-41(49)46(23-9-2)24-10-3;1-8-14-34(15-9-2)30(37)39-28-24(31-7)23(29(36)38-25-20(5)16-19(4)17-21(25)6)27-32-26(33-35(27)28)22-12-10-18(3)11-13-22/h9-10,20-22,28-31,36,45H,2-3,8,11-19,23-27H2,1,4-6H3,(H,43,44);8-13,19-21,25H,1-2,14-17H2,3-6H3,(H,32,33)
InChIKeySBMDQVGMVGSPOY-UHFFFAOYSA-N
XLogP16.53
TPSA232.75 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.66
LogP ≤ 516.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 91472165) is (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C.[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(=O)(=O)CCCCCCCCCCCC)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is SBMDQVGMVGSPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N6O6S.C30H35N5O4/c1-8-11-12-13-14-15-16-17-18-19-25-54(50,51)45-33-22-20-21-32(28-33)37-43-38-34(40(48)52-36-30(5)26-29(4)27-31(36)6)35(42-7)39(47(38)44-37)53-41(49)46(23-9-2)24-10-3;1-8-14-34(15-9-2)30(37)39-28-24(31-7)23(29(36)38-25-20(5)16-19(4)17-21(25)6)27-32-26(33-35(27)28)22-12-10-18(3)11-13-22/h9-10,20-22,28-31,36,45H,2-3,8,11-19,23-27H2,1,4-6H3,(H,43,44);8-13,19-21,25H,1-2,14-17H2,3-6H3,(H,32,33).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 1292.66 g/mol, XLogP of 16.53, 29 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 91472165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).