(2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C40H55N5O8 — CID 70990992

About (2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 70990992) has the molecular formula C40H55N5O8 and a molecular weight of 733.91 g/mol. Its IUPAC name is (2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 70990992
• Molecular Formula: C40H55N5O8
• Molecular Weight: 733.91 g/mol
• Exact Mass: 733.41
• IUPAC Name: (2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: CCCCc1cc(C)cc(-c2nc3c(C(=O)OC4C(CCCC)CC(C)CC4CCCC)c(C#N)c(OC(=O)N(CC(=O)OC)CC(=O)OC)n3[nH]2)c1
• InChI: InChI=1S/C40H55N5O8/c1-8-11-14-27-17-25(4)20-30(21-27)36-42-37-34(39(48)52-35-28(15-12-9-2)18-26(5)19-29(35)16-13-10-3)31(22-41)38(45(37)43-36)53-40(49)44(23-32(46)50-6)24-33(47)51-7/h17,20-21,26,28-29,35H,8-16,18-19,23-24H2,1-7H3,(H,42,43)
• InChIKey: SDUUQVOHCXNXMZ-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 165.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.91
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 70990992) is (2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is CCCCc1cc(C)cc(-c2nc3c(C(=O)OC4C(CCCC)CC(C)CC4CCCC)c(C#N)c(OC(=O)N(CC(=O)OC)CC(=O)OC)n3[nH]2)c1.

What is the InChIKey of (2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is SDUUQVOHCXNXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O8/c1-8-11-14-27-17-25(4)20-30(21-27)36-42-37-34(39(48)52-35-28(15-12-9-2)18-26(5)19-29(35)16-13-10-3)31(22-41)38(45(37)43-36)53-40(49)44(23-32(46)50-6)24-33(47)51-7/h17,20-21,26,28-29,35H,8-16,18-19,23-24H2,1-7H3,(H,42,43).

What are the key properties of (2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 733.91 g/mol, XLogP of 7.57, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dibutyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3-butyl-5-methylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 70990992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).