N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide

C23H28N6O4 — CID 58654386

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide
SMILESCc1c(N2CC(O)CC2C(=O)NCCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1C
InChIInChI=1S/C23H28N6O4/c1-15-21(26-23(27(15)2)28-8-7-24-14-28)29-13-17(30)12-18(29)22(31)25-6-5-16-3-4-19-20(11-16)33-10-9-32-19/h3-4,7-8,11,14,17-18,30H,5-6,9-10,12-13H2,1-2H3,(H,25,31)
InChIKeyIIALSDRVMZGZCW-UHFFFAOYSA-N
MW452.52 g/mol
LogP0.98
Rot. Bonds6

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide (PubChem CID 58654386) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide
PubChem CID58654386
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide
SMILESCc1c(N2CC(O)CC2C(=O)NCCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1C
InChIInChI=1S/C23H28N6O4/c1-15-21(26-23(27(15)2)28-8-7-24-14-28)29-13-17(30)12-18(29)22(31)25-6-5-16-3-4-19-20(11-16)33-10-9-32-19/h3-4,7-8,11,14,17-18,30H,5-6,9-10,12-13H2,1-2H3,(H,25,31)
InChIKeyIIALSDRVMZGZCW-UHFFFAOYSA-N
XLogP0.98
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide (CID 58654386) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide is Cc1c(N2CC(O)CC2C(=O)NCCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1C.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is IIALSDRVMZGZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-15-21(26-23(27(15)2)28-8-7-24-14-28)29-13-17(30)12-18(29)22(31)25-6-5-16-3-4-19-20(11-16)33-10-9-32-19/h3-4,7-8,11,14,17-18,30H,5-6,9-10,12-13H2,1-2H3,(H,25,31).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(2-imidazol-1-yl-1,5-dimethylimidazol-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58654386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).