2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide

C25H36N4O4 — CID 142121958

IUPAC2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide
SMILESCCCCN(CCCO)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C[C@@H]1CCn1cccn1
InChIInChI=1S/C25H36N4O4/c1-2-3-10-27(11-5-14-30)25(31)18-28-17-21(15-22(28)8-13-29-12-4-9-26-29)20-6-7-23-24(16-20)33-19-32-23/h4,6-7,9,12,16,21-22,30H,2-3,5,8,10-11,13-15,17-19H2,1H3/t21-,22+/m1/s1
InChIKeyYRKUKDAXFBFKDI-YADHBBJMSA-N
MW456.59 g/mol
LogP2.87
Rot. Bonds12

About 2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide

2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide (PubChem CID 142121958) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide
PubChem CID142121958
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide
SMILESCCCCN(CCCO)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C[C@@H]1CCn1cccn1
InChIInChI=1S/C25H36N4O4/c1-2-3-10-27(11-5-14-30)25(31)18-28-17-21(15-22(28)8-13-29-12-4-9-26-29)20-6-7-23-24(16-20)33-19-32-23/h4,6-7,9,12,16,21-22,30H,2-3,5,8,10-11,13-15,17-19H2,1H3/t21-,22+/m1/s1
InChIKeyYRKUKDAXFBFKDI-YADHBBJMSA-N
XLogP2.87
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
CID 142120366
2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide
CID 142122150
2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide
CID 142121120
2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide
CID 57304896
(2S,4S)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid
CID 54088251
2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrimidin-2-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(2-methyl-1λ3-ioda-2-azacyclohepta-3,5,7-trien-4-yl)acetamide
CID 142121552
2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
CID 142120233
3-[butyl-[2-[(2R,4S)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-[2-(2-oxo-1-pyridinyl)ethyl]pyrrolidin-1-yl]acetyl]amino]propyl-trimethylazanium
CID 142121467
2-[2-[2-[acetyl(ethyl)amino]ethyl]-4-(2,3-dihydro-1-benzofuran-5-yl)pyrrolidin-1-yl]-N,N-dibutylacetamide
CID 142122285
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-imidazol-1-ylethyl)pyrrolidine-3-carboxylic acid
CID 58848041
(2S,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidine-3-carboxylic acid
CID 54286942
(2S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[butyl(3-hydroxypropyl)amino]-2-oxoethyl]-2-(2-pyrimidin-4-ylethyl)pyrrolidine-3-carboxylic acid
CID 54545114

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide?
The IUPAC name of 2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide (CID 142121958) is 2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide?
The canonical SMILES for 2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide is CCCCN(CCCO)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)C[C@@H]1CCn1cccn1.
What is the InChIKey of 2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide?
The InChIKey is YRKUKDAXFBFKDI-YADHBBJMSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-2-3-10-27(11-5-14-30)25(31)18-28-17-21(15-22(28)8-13-29-12-4-9-26-29)20-6-7-23-24(16-20)33-19-32-23/h4,6-7,9,12,16,21-22,30H,2-3,5,8,10-11,13-15,17-19H2,1H3/t21-,22+/m1/s1.
What are the key properties of 2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide?
2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide has a molecular weight of 456.59 g/mol, XLogP of 2.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 142121958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).