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

C35H35N5O7 — CID 20707512

IUPAC7-[[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoyloxy]-3,5-dimethyl-1-benzofuran-2-carboxylic acid
SMILES[C-]#[N+]c1cn2[nH]c(-c3cccc(NC(=O)Oc4cc(C)cc5c(C)c(C(=O)O)oc45)c3C)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C35H35N5O7/c1-16-11-18(3)28(19(4)12-16)47-34(43)27-25(36-7)15-40-32(27)38-31(39-40)22-9-8-10-24(20(22)5)37-35(44)45-26-14-17(2)13-23-21(6)29(33(41)42)46-30(23)26/h8-10,13-16,18-19,28H,11-12H2,1-6H3,(H,37,44)(H,38,39)(H,41,42)
InChIKeyLPQMRWNZGFUQPP-UHFFFAOYSA-N
MW637.69 g/mol
LogP8.09
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-methylphenyl]carbamoyloxy]-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-methylphenyl]carbamoyloxy]-3,5-dimethyl-1-benzofuran-2-carboxylic acid (PubChem CID 20707512) has the molecular formula C35H35N5O7 and a molecular weight of 637.69 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-methylphenyl]carbamoyloxy]-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-methylphenyl]carbamoyloxy]-3,5-dimethyl-1-benzofuran-2-carboxylic acid
PubChem CID20707512
Molecular FormulaC35H35N5O7
Molecular Weight637.69 g/mol
Exact Mass637.25
IUPAC Name7-[[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoyloxy]-3,5-dimethyl-1-benzofuran-2-carboxylic acid
SMILES[C-]#[N+]c1cn2[nH]c(-c3cccc(NC(=O)Oc4cc(C)cc5c(C)c(C(=O)O)oc45)c3C)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C35H35N5O7/c1-16-11-18(3)28(19(4)12-16)47-34(43)27-25(36-7)15-40-32(27)38-31(39-40)22-9-8-10-24(20(22)5)37-35(44)45-26-14-17(2)13-23-21(6)29(33(41)42)46-30(23)26/h8-10,13-16,18-19,28H,11-12H2,1-6H3,(H,37,44)(H,38,39)(H,41,42)
InChIKeyLPQMRWNZGFUQPP-UHFFFAOYSA-N
XLogP8.09
TPSA152.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-methylphenyl]carbamoyloxy]-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-methylphenyl]carbamoyloxy]-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-methylphenyl]carbamoyloxy]-3,5-dimethyl-1-benzofuran-2-carboxylic acid (CID 20707512) is 7-[[3-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methylphenyl]carbamoyloxy]-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-methylphenyl]carbamoyloxy]-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-methylphenyl]carbamoyloxy]-3,5-dimethyl-1-benzofuran-2-carboxylic acid is [C-]#[N+]c1cn2[nH]c(-c3cccc(NC(=O)Oc4cc(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-methylphenyl]carbamoyloxy]-3,5-dimethyl-1-benzofuran-2-carboxylic acid?
The InChIKey is LPQMRWNZGFUQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O7/c1-16-11-18(3)28(19(4)12-16)47-34(43)27-25(36-7)15-40-32(27)38-31(39-40)22-9-8-10-24(20(22)5)37-35(44)45-26-14-17(2)13-23-21(6)29(33(41)42)46-30(23)26/h8-10,13-16,18-19,28H,11-12H2,1-6H3,(H,37,44)(H,38,39)(H,41,42).
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-methylphenyl]carbamoyloxy]-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-methylphenyl]carbamoyloxy]-3,5-dimethyl-1-benzofuran-2-carboxylic acid has a molecular weight of 637.69 g/mol, XLogP of 8.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-methylphenyl]carbamoyloxy]-3,5-dimethyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 20707512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).