7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid

C34H35N5O5 — CID 54048788

IUPAC7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid
SMILES[C-]#[N+]c1cn2[nH]c(-c3cccc(Nc4cc(C)cc5c(C)c(C(=O)O)oc45)c3C)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C34H35N5O5/c1-16-11-18(3)28(19(4)12-16)44-34(42)27-26(35-7)15-39-32(27)37-31(38-39)22-9-8-10-24(20(22)5)36-25-14-17(2)13-23-21(6)29(33(40)41)43-30(23)25/h8-10,13-16,18-19,28,36H,11-12H2,1-6H3,(H,37,38)(H,40,41)
InChIKeyYGQQOSDBZNJLJX-UHFFFAOYSA-N
MW593.68 g/mol
LogP8.22
Rot. Bonds6

About 7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid

7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid (PubChem CID 54048788) has the molecular formula C34H35N5O5 and a molecular weight of 593.68 g/mol. Its IUPAC name is 7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid
PubChem CID54048788
Molecular FormulaC34H35N5O5
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC Name7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid
SMILES[C-]#[N+]c1cn2[nH]c(-c3cccc(Nc4cc(C)cc5c(C)c(C(=O)O)oc45)c3C)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C34H35N5O5/c1-16-11-18(3)28(19(4)12-16)44-34(42)27-26(35-7)15-39-32(27)37-31(38-39)22-9-8-10-24(20(22)5)36-25-14-17(2)13-23-21(6)29(33(40)41)43-30(23)25/h8-10,13-16,18-19,28,36H,11-12H2,1-6H3,(H,37,38)(H,40,41)
InChIKeyYGQQOSDBZNJLJX-UHFFFAOYSA-N
XLogP8.22
TPSA126.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid (CID 54048788) is 7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid is [C-]#[N+]c1cn2[nH]c(-c3cccc(Nc4cc(C)cc5c(C)c(C(=O)O)oc45)c3C)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of 7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid?
The InChIKey is YGQQOSDBZNJLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O5/c1-16-11-18(3)28(19(4)12-16)44-34(42)27-26(35-7)15-39-32(27)37-31(38-39)22-9-8-10-24(20(22)5)36-25-14-17(2)13-23-21(6)29(33(40)41)43-30(23)25/h8-10,13-16,18-19,28,36H,11-12H2,1-6H3,(H,37,38)(H,40,41).
What are the key properties of 7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid?
7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid has a molecular weight of 593.68 g/mol, XLogP of 8.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylanilino]-3,5-dimethyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 54048788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).