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

C35H43N7O4S — CID 21303658

IUPAC(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-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(CC)CCNS(C)(=O)=O)cc1C
InChIInChI=1S/C35H43N7O4S/c1-9-41(17-16-37-47(8,44)45)27-14-15-28(23(4)20-27)38-34-30(36-7)29(35(43)46-31-24(5)18-22(3)19-25(31)6)33-39-32(40-42(33)34)26-12-10-21(2)11-13-26/h10-15,20,22,24-25,31,37H,9,16-19H2,1-6,8H3/b38-34+
InChIKeyGUSUKTFODUUZMU-XCWGLRIOSA-N
MW657.84 g/mol
LogP5.77
Rot. Bonds10

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

(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21303658) has the molecular formula C35H43N7O4S and a molecular weight of 657.84 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID21303658
Molecular FormulaC35H43N7O4S
Molecular Weight657.84 g/mol
Exact Mass657.31
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-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(CC)CCNS(C)(=O)=O)cc1C
InChIInChI=1S/C35H43N7O4S/c1-9-41(17-16-37-47(8,44)45)27-14-15-28(23(4)20-27)38-34-30(36-7)29(35(43)46-31-24(5)18-22(3)19-25(31)6)33-39-32(40-42(33)34)26-12-10-21(2)11-13-26/h10-15,20,22,24-25,31,37H,9,16-19H2,1-6,8H3/b38-34+
InChIKeyGUSUKTFODUUZMU-XCWGLRIOSA-N
XLogP5.77
TPSA123.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 55.77
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) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21303658) is (2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-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(CC)CCNS(C)(=O)=O)cc1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is GUSUKTFODUUZMU-XCWGLRIOSA-N. The full InChI is InChI=1S/C35H43N7O4S/c1-9-41(17-16-37-47(8,44)45)27-14-15-28(23(4)20-27)38-34-30(36-7)29(35(43)46-31-24(5)18-22(3)19-25(31)6)33-39-32(40-42(33)34)26-12-10-21(2)11-13-26/h10-15,20,22,24-25,31,37H,9,16-19H2,1-6,8H3/b38-34+.
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 657.84 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-6-isocyano-2-(4-methylphenyl)pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21303658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).