N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide

C26H32N2O5 — CID 25262253

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide
SMILESO=C(CCCC(=O)c1ccccc1)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H32N2O5/c29-22(19-7-2-1-3-8-19)9-6-10-25(30)27-21(18-28-13-4-5-14-28)26(31)20-11-12-23-24(17-20)33-16-15-32-23/h1-3,7-8,11-12,17,21,26,31H,4-6,9-10,13-16,18H2,(H,27,30)
InChIKeyVMJCHMPOEPZCDG-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.12
Rot. Bonds10

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide (PubChem CID 25262253) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide
PubChem CID25262253
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide
SMILESO=C(CCCC(=O)c1ccccc1)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H32N2O5/c29-22(19-7-2-1-3-8-19)9-6-10-25(30)27-21(18-28-13-4-5-14-28)26(31)20-11-12-23-24(17-20)33-16-15-32-23/h1-3,7-8,11-12,17,21,26,31H,4-6,9-10,13-16,18H2,(H,27,30)
InChIKeyVMJCHMPOEPZCDG-UHFFFAOYSA-N
XLogP3.12
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59530761
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide
CID 149333264
N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide
CID 70247374
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-pyrazol-1-ylbutanamide;methane
CID 158827345
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-phenylbenzamide
CID 74389872
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide
CID 91094728
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-4-(3-oxo-1H-isoindol-2-yl)butanamide
CID 59530874
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-6-(3-oxo-1H-isoindol-2-yl)hexanamide
CID 59530829
4-(benzotriazol-1-yloxy)-N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]butanamide
CID 59531185
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-3-(oxan-4-yl)propanamide
CID 58369379
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluoropiperidin-1-yl)-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
CID 59530662

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide (CID 25262253) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide is O=C(CCCC(=O)c1ccccc1)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide?
The InChIKey is VMJCHMPOEPZCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c29-22(19-7-2-1-3-8-19)9-6-10-25(30)27-21(18-28-13-4-5-14-28)26(31)20-11-12-23-24(17-20)33-16-15-32-23/h1-3,7-8,11-12,17,21,26,31H,4-6,9-10,13-16,18H2,(H,27,30).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide has a molecular weight of 452.55 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide is sourced from PubChem (CID 25262253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).