N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide

C28H36N2O6 — CID 148852268

IUPACN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide
SMILESCOc1ccc(C(=O)CCCC(=O)N[C@@H](Cc2ccc3c(c2)OCCO3)CN2CCCC2)cc1OC
InChIInChI=1S/C28H36N2O6/c1-33-24-11-9-21(18-26(24)34-2)23(31)6-5-7-28(32)29-22(19-30-12-3-4-13-30)16-20-8-10-25-27(17-20)36-15-14-35-25/h8-11,17-18,22H,3-7,12-16,19H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyOXRKJSDRHLULJW-QFIPXVFZSA-N
MW496.60 g/mol
LogP3.65
Rot. Bonds12

About N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide

N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide (PubChem CID 148852268) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide
PubChem CID148852268
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC NameN-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide
SMILESCOc1ccc(C(=O)CCCC(=O)N[C@@H](Cc2ccc3c(c2)OCCO3)CN2CCCC2)cc1OC
InChIInChI=1S/C28H36N2O6/c1-33-24-11-9-21(18-26(24)34-2)23(31)6-5-7-28(32)29-22(19-30-12-3-4-13-30)16-20-8-10-25-27(17-20)36-15-14-35-25/h8-11,17-18,22H,3-7,12-16,19H2,1-2H3,(H,29,32)/t22-/m0/s1
InChIKeyOXRKJSDRHLULJW-QFIPXVFZSA-N
XLogP3.65
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-7-oxo-7-phenylheptanamide
CID 91094728
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 70230572
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 70919237
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 70279089
N-[1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-8-(4-methoxyphenyl)-8-oxooctanamide
CID 129295917
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 135225445
2-(4-chlorophenoxy)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 137419296
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]cyclopentanecarboxamide
CID 70276500
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-[(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-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 91541241
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide?
The IUPAC name of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide (CID 148852268) is N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide.
What is the SMILES notation for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide?
The canonical SMILES for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide is COc1ccc(C(=O)CCCC(=O)N[C@@H](Cc2ccc3c(c2)OCCO3)CN2CCCC2)cc1OC.
What is the InChIKey of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide?
The InChIKey is OXRKJSDRHLULJW-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-33-24-11-9-21(18-26(24)34-2)23(31)6-5-7-28(32)29-22(19-30-12-3-4-13-30)16-20-8-10-25-27(17-20)36-15-14-35-25/h8-11,17-18,22H,3-7,12-16,19H2,1-2H3,(H,29,32)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide?
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide has a molecular weight of 496.60 g/mol, XLogP of 3.65, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-5-(3,4-dimethoxyphenyl)-5-oxopentanamide is sourced from PubChem (CID 148852268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).