(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C29H35N5O5 — CID 59030114

IUPAC(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(C)c3)[nH]n2c1C(=O)N1CCOCC1
InChIInChI=1S/C29H35N5O5/c1-16-13-18(3)25(19(4)14-16)39-29(36)22-23(30-5)24(28(35)33-9-11-38-12-10-33)34-27(22)31-26(32-34)20-7-8-21(37-6)17(2)15-20/h7-8,15-16,18-19,25H,9-14H2,1-4,6H3,(H,31,32)
InChIKeyZRCHJJOLOWNFTJ-UHFFFAOYSA-N
MW533.63 g/mol
LogP4.90
Rot. Bonds5

About (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 59030114) has the molecular formula C29H35N5O5 and a molecular weight of 533.63 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID59030114
Molecular FormulaC29H35N5O5
Molecular Weight533.63 g/mol
Exact Mass533.26
IUPAC Name(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(C)c3)[nH]n2c1C(=O)N1CCOCC1
InChIInChI=1S/C29H35N5O5/c1-16-13-18(3)25(19(4)14-16)39-29(36)22-23(30-5)24(28(35)33-9-11-38-12-10-33)34-27(22)31-26(32-34)20-7-8-21(37-6)17(2)15-20/h7-8,15-16,18-19,25H,9-14H2,1-4,6H3,(H,31,32)
InChIKeyZRCHJJOLOWNFTJ-UHFFFAOYSA-N
XLogP4.90
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 59030114) is (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(OC)c(C)c3)[nH]n2c1C(=O)N1CCOCC1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is ZRCHJJOLOWNFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O5/c1-16-13-18(3)25(19(4)14-16)39-29(36)22-23(30-5)24(28(35)33-9-11-38-12-10-33)34-27(22)31-26(32-34)20-7-8-21(37-6)17(2)15-20/h7-8,15-16,18-19,25H,9-14H2,1-4,6H3,(H,31,32).
What are the key properties of (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 533.63 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methoxy-3-methylphenyl)-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 59030114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).