[3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate

C25H27N3O6S — CID 155356045

IUPAC[3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate
SMILESCOC1CN(C(=O)c2c(C)cccc2C2CC2)CC1Oc1cccc(OS(=O)(=O)n2ccnc2)c1
InChIInChI=1S/C25H27N3O6S/c1-17-5-3-8-21(18-9-10-18)24(17)25(29)27-14-22(32-2)23(15-27)33-19-6-4-7-20(13-19)34-35(30,31)28-12-11-26-16-28/h3-8,11-13,16,18,22-23H,9-10,14-15H2,1-2H3
InChIKeyYWLLGSXFQZOEME-UHFFFAOYSA-N
MW497.57 g/mol
LogP3.16
Rot. Bonds8

About [3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate

[3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate (PubChem CID 155356045) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is [3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate.

Molecular Properties

Compound Name[3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate
PubChem CID155356045
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name[3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate
SMILESCOC1CN(C(=O)c2c(C)cccc2C2CC2)CC1Oc1cccc(OS(=O)(=O)n2ccnc2)c1
InChIInChI=1S/C25H27N3O6S/c1-17-5-3-8-21(18-9-10-18)24(17)25(29)27-14-22(32-2)23(15-27)33-19-6-4-7-20(13-19)34-35(30,31)28-12-11-26-16-28/h3-8,11-13,16,18,22-23H,9-10,14-15H2,1-2H3
InChIKeyYWLLGSXFQZOEME-UHFFFAOYSA-N
XLogP3.16
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate?
The IUPAC name of [3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate (CID 155356045) is [3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate.
What is the SMILES notation for [3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate?
The canonical SMILES for [3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate is COC1CN(C(=O)c2c(C)cccc2C2CC2)CC1Oc1cccc(OS(=O)(=O)n2ccnc2)c1.
What is the InChIKey of [3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate?
The InChIKey is YWLLGSXFQZOEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-17-5-3-8-21(18-9-10-18)24(17)25(29)27-14-22(32-2)23(15-27)33-19-6-4-7-20(13-19)34-35(30,31)28-12-11-26-16-28/h3-8,11-13,16,18,22-23H,9-10,14-15H2,1-2H3.
What are the key properties of [3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate?
[3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate has a molecular weight of 497.57 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate is sourced from PubChem (CID 155356045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).