(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C36H39ClN6O6 — CID 59091124

IUPAC(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(CC(=O)OCC)C2(OCC)CO2)cc1Cl
InChIInChI=1S/C36H39ClN6O6/c1-7-46-28(44)19-42(36(20-48-36)47-8-2)25-14-15-27(26(37)18-25)39-34-30(38-6)29(35(45)49-31-22(4)16-21(3)17-23(31)5)33-40-32(41-43(33)34)24-12-10-9-11-13-24/h9-15,18,21-23,31H,7-8,16-17,19-20H2,1-5H3/b39-34+
InChIKeyNCTBXDSLBYMYRP-JQJRJOTLSA-N
MW687.20 g/mol
LogP6.52
Rot. Bonds11

About (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 59091124) has the molecular formula C36H39ClN6O6 and a molecular weight of 687.20 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID59091124
Molecular FormulaC36H39ClN6O6
Molecular Weight687.20 g/mol
Exact Mass686.26
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(CC(=O)OCC)C2(OCC)CO2)cc1Cl
InChIInChI=1S/C36H39ClN6O6/c1-7-46-28(44)19-42(36(20-48-36)47-8-2)25-14-15-27(26(37)18-25)39-34-30(38-6)29(35(45)49-31-22(4)16-21(3)17-23(31)5)33-40-32(41-43(33)34)24-12-10-9-11-13-24/h9-15,18,21-23,31H,7-8,16-17,19-20H2,1-5H3/b39-34+
InChIKeyNCTBXDSLBYMYRP-JQJRJOTLSA-N
XLogP6.52
TPSA125.03 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.20
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 59091124) is (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(CC(=O)OCC)C2(OCC)CO2)cc1Cl.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is NCTBXDSLBYMYRP-JQJRJOTLSA-N. The full InChI is InChI=1S/C36H39ClN6O6/c1-7-46-28(44)19-42(36(20-48-36)47-8-2)25-14-15-27(26(37)18-25)39-34-30(38-6)29(35(45)49-31-22(4)16-21(3)17-23(31)5)33-40-32(41-43(33)34)24-12-10-9-11-13-24/h9-15,18,21-23,31H,7-8,16-17,19-20H2,1-5H3/b39-34+.
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 687.20 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxyoxiran-2-yl)-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 59091124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).