(2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C34H41N7O4S — CID 59091121

IUPAC(2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)nn2/C1=N/c1ccc(N(C)CCNS(C)(=O)=O)cc1C
InChIInChI=1S/C34H41N7O4S/c1-20-9-11-25(12-10-20)31-38-32-28(34(42)45-30-23(4)17-21(2)18-24(30)5)29(35-6)33(41(32)39-31)37-27-14-13-26(19-22(27)3)40(7)16-15-36-46(8,43)44/h9-14,19,21,23-24,30,36H,15-18H2,1-5,7-8H3/b37-33+
InChIKeyZDGLAMQMKUCJDT-LAWMERGMSA-N
MW643.81 g/mol
LogP5.38
Rot. Bonds9

About (2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 59091121) has the molecular formula C34H41N7O4S and a molecular weight of 643.81 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID59091121
Molecular FormulaC34H41N7O4S
Molecular Weight643.81 g/mol
Exact Mass643.29
IUPAC Name(2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)nn2/C1=N/c1ccc(N(C)CCNS(C)(=O)=O)cc1C
InChIInChI=1S/C34H41N7O4S/c1-20-9-11-25(12-10-20)31-38-32-28(34(42)45-30-23(4)17-21(2)18-24(30)5)29(35-6)33(41(32)39-31)37-27-14-13-26(19-22(27)3)40(7)16-15-36-46(8,43)44/h9-14,19,21,23-24,30,36H,15-18H2,1-5,7-8H3/b37-33+
InChIKeyZDGLAMQMKUCJDT-LAWMERGMSA-N
XLogP5.38
TPSA123.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 59091121) is (2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)nn2/C1=N/c1ccc(N(C)CCNS(C)(=O)=O)cc1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is ZDGLAMQMKUCJDT-LAWMERGMSA-N. The full InChI is InChI=1S/C34H41N7O4S/c1-20-9-11-25(12-10-20)31-38-32-28(34(42)45-30-23(4)17-21(2)18-24(30)5)29(35-6)33(41(32)39-31)37-27-14-13-26(19-22(27)3)40(7)16-15-36-46(8,43)44/h9-14,19,21,23-24,30,36H,15-18H2,1-5,7-8H3/b37-33+.
What are the key properties of (2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 643.81 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 6-isocyano-5-[4-[2-(methanesulfonamido)ethyl-methylamino]-2-methylphenyl]imino-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 59091121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).