[2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C28H35N5O6 — CID 70903678

IUPAC[2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCN(C(=O)Oc1c(C#N)c(C(=O)OC2C(CO)CCCC2CO)c2nc(-c3ccc(C)cc3)[nH]n12)C(C)C
InChIInChI=1S/C28H35N5O6/c1-5-32(16(2)3)28(37)39-26-21(13-29)22(27(36)38-23-19(14-34)7-6-8-20(23)15-35)25-30-24(31-33(25)26)18-11-9-17(4)10-12-18/h9-12,16,19-20,23,34-35H,5-8,14-15H2,1-4H3,(H,30,31)
InChIKeyOQYBXCLIFGRNSV-UHFFFAOYSA-N
MW537.62 g/mol
LogP3.66
Rot. Bonds8

About [2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

[2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 70903678) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is [2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name[2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID70903678
Molecular FormulaC28H35N5O6
Molecular Weight537.62 g/mol
Exact Mass537.26
IUPAC Name[2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCN(C(=O)Oc1c(C#N)c(C(=O)OC2C(CO)CCCC2CO)c2nc(-c3ccc(C)cc3)[nH]n12)C(C)C
InChIInChI=1S/C28H35N5O6/c1-5-32(16(2)3)28(37)39-26-21(13-29)22(27(36)38-23-19(14-34)7-6-8-20(23)15-35)25-30-24(31-33(25)26)18-11-9-17(4)10-12-18/h9-12,16,19-20,23,34-35H,5-8,14-15H2,1-4H3,(H,30,31)
InChIKeyOQYBXCLIFGRNSV-UHFFFAOYSA-N
XLogP3.66
TPSA153.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-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 [2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of [2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 70903678) is [2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for [2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for [2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is CCN(C(=O)Oc1c(C#N)c(C(=O)OC2C(CO)CCCC2CO)c2nc(-c3ccc(C)cc3)[nH]n12)C(C)C.
What is the InChIKey of [2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is OQYBXCLIFGRNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-5-32(16(2)3)28(37)39-26-21(13-29)22(27(36)38-23-19(14-34)7-6-8-20(23)15-35)25-30-24(31-33(25)26)18-11-9-17(4)10-12-18/h9-12,16,19-20,23,34-35H,5-8,14-15H2,1-4H3,(H,30,31).
What are the key properties of [2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
[2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 537.62 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(hydroxymethyl)cyclohexyl] 6-cyano-5-[ethyl(propan-2-yl)carbamoyl]oxy-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 70903678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).