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

C35H39ClN6O5 — CID 23520425

IUPAC(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(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(COCC)CC(=O)OCC)cc1Cl
InChIInChI=1S/C35H39ClN6O5/c1-7-45-20-41(19-28(43)46-8-2)25-14-15-27(26(36)18-25)38-34-30(37-6)29(35(44)47-31-22(4)16-21(3)17-23(31)5)33-39-32(40-42(33)34)24-12-10-9-11-13-24/h9-15,18,21-23,31H,7-8,16-17,19-20H2,1-5H3/b38-34+
InChIKeyMORPIAIUVFBVGK-XCWGLRIOSA-N
MW659.19 g/mol
LogP6.80
Rot. Bonds11

About (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(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-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 23520425) has the molecular formula C35H39ClN6O5 and a molecular weight of 659.19 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(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-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID23520425
Molecular FormulaC35H39ClN6O5
Molecular Weight659.19 g/mol
Exact Mass658.27
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(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(COCC)CC(=O)OCC)cc1Cl
InChIInChI=1S/C35H39ClN6O5/c1-7-45-20-41(19-28(43)46-8-2)25-14-15-27(26(36)18-25)38-34-30(37-6)29(35(44)47-31-22(4)16-21(3)17-23(31)5)33-39-32(40-42(33)34)24-12-10-9-11-13-24/h9-15,18,21-23,31H,7-8,16-17,19-20H2,1-5H3/b38-34+
InChIKeyMORPIAIUVFBVGK-XCWGLRIOSA-N
XLogP6.80
TPSA112.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.19
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(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-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 23520425) is (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(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-[ethoxymethyl-(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-[ethoxymethyl-(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(COCC)CC(=O)OCC)cc1Cl.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is MORPIAIUVFBVGK-XCWGLRIOSA-N. The full InChI is InChI=1S/C35H39ClN6O5/c1-7-45-20-41(19-28(43)46-8-2)25-14-15-27(26(36)18-25)38-34-30(37-6)29(35(44)47-31-22(4)16-21(3)17-23(31)5)33-39-32(40-42(33)34)24-12-10-9-11-13-24/h9-15,18,21-23,31H,7-8,16-17,19-20H2,1-5H3/b38-34+.
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(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-[ethoxymethyl-(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 659.19 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(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 23520425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).