(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C32H39N5O8 — CID 20756378

IUPAC(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C32H39N5O8/c1-8-42-23(38)16-36(17-24(39)43-9-2)32(41)45-30-26(33-7)25(31(40)44-27-20(5)14-19(4)15-21(27)6)29-34-28(35-37(29)30)22-12-10-18(3)11-13-22/h10-13,19-21,27H,8-9,14-17H2,1-6H3,(H,34,35)
InChIKeyBRTAELDXVUFTRQ-UHFFFAOYSA-N
MW621.69 g/mol
LogP5.34
Rot. Bonds10

About (2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20756378) has the molecular formula C32H39N5O8 and a molecular weight of 621.69 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20756378
Molecular FormulaC32H39N5O8
Molecular Weight621.69 g/mol
Exact Mass621.28
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C32H39N5O8/c1-8-42-23(38)16-36(17-24(39)43-9-2)32(41)45-30-26(33-7)25(31(40)44-27-20(5)14-19(4)15-21(27)6)29-34-28(35-37(29)30)22-12-10-18(3)11-13-22/h10-13,19-21,27H,8-9,14-17H2,1-6H3,(H,34,35)
InChIKeyBRTAELDXVUFTRQ-UHFFFAOYSA-N
XLogP5.34
TPSA145.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20756378) is (2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is BRTAELDXVUFTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O8/c1-8-42-23(38)16-36(17-24(39)43-9-2)32(41)45-30-26(33-7)25(31(40)44-27-20(5)14-19(4)15-21(27)6)29-34-28(35-37(29)30)22-12-10-18(3)11-13-22/h10-13,19-21,27H,8-9,14-17H2,1-6H3,(H,34,35).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 621.69 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20756378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).