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

C32H33ClN6O4 — CID 59048783

IUPAC(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(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(NCC(=O)OCC)cc1Cl
InChIInChI=1S/C32H33ClN6O4/c1-6-42-25(40)17-35-22-12-13-24(23(33)16-22)36-31-27(34-5)26(32(41)43-28-19(3)14-18(2)15-20(28)4)30-37-29(38-39(30)31)21-10-8-7-9-11-21/h7-13,16,18-20,28,35H,6,14-15,17H2,1-4H3/b36-31+
InChIKeyXWHBQMNVEHZSDS-XKMRCYARSA-N
MW601.11 g/mol
LogP6.41
Rot. Bonds8

About (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(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-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 59048783) has the molecular formula C32H33ClN6O4 and a molecular weight of 601.11 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(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-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID59048783
Molecular FormulaC32H33ClN6O4
Molecular Weight601.11 g/mol
Exact Mass600.23
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(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(NCC(=O)OCC)cc1Cl
InChIInChI=1S/C32H33ClN6O4/c1-6-42-25(40)17-35-22-12-13-24(23(33)16-22)36-31-27(34-5)26(32(41)43-28-19(3)14-18(2)15-20(28)4)30-37-29(38-39(30)31)21-10-8-7-9-11-21/h7-13,16,18-20,28,35H,6,14-15,17H2,1-4H3/b36-31+
InChIKeyXWHBQMNVEHZSDS-XKMRCYARSA-N
XLogP6.41
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.11
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[2-chloro-4-[(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-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 59048783) is (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(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-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-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(NCC(=O)OCC)cc1Cl.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is XWHBQMNVEHZSDS-XKMRCYARSA-N. The full InChI is InChI=1S/C32H33ClN6O4/c1-6-42-25(40)17-35-22-12-13-24(23(33)16-22)36-31-27(34-5)26(32(41)43-28-19(3)14-18(2)15-20(28)4)30-37-29(38-39(30)31)21-10-8-7-9-11-21/h7-13,16,18-20,28,35H,6,14-15,17H2,1-4H3/b36-31+.
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(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-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 601.11 g/mol, XLogP of 6.41, 8 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-[2-chloro-4-[(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 59048783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).