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

C42H60N6O7S — CID 20600180

IUPAC(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(=O)(=O)CCCCCCCCCCCC)ccc3OC)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C42H60N6O7S/c1-9-12-13-14-15-16-17-18-19-20-25-56(51,52)46-32-21-22-34(53-8)33(28-32)38-44-39-35(41(49)54-37-30(5)26-29(4)27-31(37)6)36(43-7)40(48(39)45-38)55-42(50)47(23-10-2)24-11-3/h10-11,21-22,28-31,37,46H,2-3,9,12-20,23-27H2,1,4-6,8H3,(H,44,45)
InChIKeyOHGUESSQLRIWPH-UHFFFAOYSA-N
MW793.04 g/mol
LogP9.95
Rot. Bonds22

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

(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20600180) has the molecular formula C42H60N6O7S and a molecular weight of 793.04 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-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-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20600180
Molecular FormulaC42H60N6O7S
Molecular Weight793.04 g/mol
Exact Mass792.42
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(=O)(=O)CCCCCCCCCCCC)ccc3OC)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C42H60N6O7S/c1-9-12-13-14-15-16-17-18-19-20-25-56(51,52)46-32-21-22-34(53-8)33(28-32)38-44-39-35(41(49)54-37-30(5)26-29(4)27-31(37)6)36(43-7)40(48(39)45-38)55-42(50)47(23-10-2)24-11-3/h10-11,21-22,28-31,37,46H,2-3,9,12-20,23-27H2,1,4-6,8H3,(H,44,45)
InChIKeyOHGUESSQLRIWPH-UHFFFAOYSA-N
XLogP9.95
TPSA148.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.04
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-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-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20600180) is (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-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-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-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-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cc(NS(=O)(=O)CCCCCCCCCCCC)ccc3OC)[nH]n2c1OC(=O)N(CC=C)CC=C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is OHGUESSQLRIWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N6O7S/c1-9-12-13-14-15-16-17-18-19-20-25-56(51,52)46-32-21-22-34(53-8)33(28-32)38-44-39-35(41(49)54-37-30(5)26-29(4)27-31(37)6)36(43-7)40(48(39)45-38)55-42(50)47(23-10-2)24-11-3/h10-11,21-22,28-31,37,46H,2-3,9,12-20,23-27H2,1,4-6,8H3,(H,44,45).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 793.04 g/mol, XLogP of 9.95, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20600180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).