1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone

C20H31N3O4 — CID 129453387

IUPAC1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CN(Cc3ccc(OCCCO)cc3)C[C@@H]2O)CC1
InChIInChI=1S/C20H31N3O4/c1-16(25)22-7-9-23(10-8-22)19-14-21(15-20(19)26)13-17-3-5-18(6-4-17)27-12-2-11-24/h3-6,19-20,24,26H,2,7-15H2,1H3/t19-,20-/m0/s1
InChIKeyALMWITMFQDLKMT-PMACEKPBSA-N
MW377.49 g/mol
LogP0.16
Rot. Bonds7

About 1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone

1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone (PubChem CID 129453387) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
PubChem CID129453387
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H]2CN(Cc3ccc(OCCCO)cc3)C[C@@H]2O)CC1
InChIInChI=1S/C20H31N3O4/c1-16(25)22-7-9-23(10-8-22)19-14-21(15-20(19)26)13-17-3-5-18(6-4-17)27-12-2-11-24/h3-6,19-20,24,26H,2,7-15H2,1H3/t19-,20-/m0/s1
InChIKeyALMWITMFQDLKMT-PMACEKPBSA-N
XLogP0.16
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R,5R,6S)-1-[[4-[3-[4-[[(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyazepan-1-yl]methyl]phenoxy]propoxy]phenyl]methyl]azepane-3,4,5,6-tetrol;dihydrochloride
CID 90664291
1-[3-[4-[[(3S,4S)-3-(4,4-difluoropiperidin-1-yl)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]propyl]pyrrolidin-2-one
CID 129454251
1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837889
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-ol
CID 129458176
(3R,5S)-1-[(4-pentoxyphenyl)methyl]piperidine-3,4,5-triol
CID 166834208
bis[4-[(4-propoxyphenyl)methyl]piperazin-1-yl]methanone
CID 151375895
(3R,4R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134705909
N-(3-hydroxypropyl)-N-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxamide
CID 176930608
2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate
CID 163832011
(3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 133113566
[1-[1-[[4-(2-hydroxyethoxy)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 29213317
(3S,4S)-1-[(4-cyclopentyloxyphenyl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 56854894

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone (CID 129453387) is 1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@H]2CN(Cc3ccc(OCCCO)cc3)C[C@@H]2O)CC1.
What is the InChIKey of 1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
The InChIKey is ALMWITMFQDLKMT-PMACEKPBSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-16(25)22-7-9-23(10-8-22)19-14-21(15-20(19)26)13-17-3-5-18(6-4-17)27-12-2-11-24/h3-6,19-20,24,26H,2,7-15H2,1H3/t19-,20-/m0/s1.
What are the key properties of 1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 377.49 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4S)-4-hydroxy-1-[[4-(3-hydroxypropoxy)phenyl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129453387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).