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

C35H37ClN6O5 — CID 21303657

IUPAC(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]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)C(=O)CC)cc1Cl
InChIInChI=1S/C35H37ClN6O5/c1-7-27(43)41(19-28(44)46-8-2)24-14-15-26(25(36)18-24)38-34-30(37-6)29(35(45)47-31-21(4)16-20(3)17-22(31)5)33-39-32(40-42(33)34)23-12-10-9-11-13-23/h9-15,18,20-22,31H,7-8,16-17,19H2,1-5H3/b38-34+
InChIKeyITQZBSPHOSKYNP-XCWGLRIOSA-N
MW657.17 g/mol
LogP6.74
Rot. Bonds9

About (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]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)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 21303657) has the molecular formula C35H37ClN6O5 and a molecular weight of 657.17 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]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)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID21303657
Molecular FormulaC35H37ClN6O5
Molecular Weight657.17 g/mol
Exact Mass656.25
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]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)C(=O)CC)cc1Cl
InChIInChI=1S/C35H37ClN6O5/c1-7-27(43)41(19-28(44)46-8-2)24-14-15-26(25(36)18-24)38-34-30(37-6)29(35(45)47-31-21(4)16-20(3)17-22(31)5)33-39-32(40-42(33)34)23-12-10-9-11-13-23/h9-15,18,20-22,31H,7-8,16-17,19H2,1-5H3/b38-34+
InChIKeyITQZBSPHOSKYNP-XCWGLRIOSA-N
XLogP6.74
TPSA120.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.17
LogP ≤ 56.74
H-Bond Donors ≤ 50
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)-propanoylamino]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)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 21303657) is (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]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)-propanoylamino]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)-propanoylamino]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)C(=O)CC)cc1Cl.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is ITQZBSPHOSKYNP-XCWGLRIOSA-N. The full InChI is InChI=1S/C35H37ClN6O5/c1-7-27(43)41(19-28(44)46-8-2)24-14-15-26(25(36)18-24)38-34-30(37-6)29(35(45)47-31-21(4)16-20(3)17-22(31)5)33-39-32(40-42(33)34)23-12-10-9-11-13-23/h9-15,18,20-22,31H,7-8,16-17,19H2,1-5H3/b38-34+.
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[(2-ethoxy-2-oxoethyl)-propanoylamino]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)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 657.17 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 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)-propanoylamino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 21303657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).