1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone

C26H33N3O5 — CID 90368271

IUPAC1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone
SMILESCNCc1cccc(C2CCN(C(=O)c3cccc(OCC(=O)N4C[C@@H](O)[C@@H](O)C4)c3)CC2)c1
InChIInChI=1S/C26H33N3O5/c1-27-14-18-4-2-5-20(12-18)19-8-10-28(11-9-19)26(33)21-6-3-7-22(13-21)34-17-25(32)29-15-23(30)24(31)16-29/h2-7,12-13,19,23-24,27,30-31H,8-11,14-17H2,1H3/t23-,24+
InChIKeyYTACMLURDGCKLF-PSWAGMNNSA-N
MW467.57 g/mol
LogP1.37
Rot. Bonds7

About 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone (PubChem CID 90368271) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone
PubChem CID90368271
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone
SMILESCNCc1cccc(C2CCN(C(=O)c3cccc(OCC(=O)N4C[C@@H](O)[C@@H](O)C4)c3)CC2)c1
InChIInChI=1S/C26H33N3O5/c1-27-14-18-4-2-5-20(12-18)19-8-10-28(11-9-19)26(33)21-6-3-7-22(13-21)34-17-25(32)29-15-23(30)24(31)16-29/h2-7,12-13,19,23-24,27,30-31H,8-11,14-17H2,1H3/t23-,24+
InChIKeyYTACMLURDGCKLF-PSWAGMNNSA-N
XLogP1.37
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(methylaminomethyl)phenoxy]-1-(3-methylpiperidin-1-yl)ethanone
CID 106485942
tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 67116187
2-[3-(4-phenylazepane-1-carbonyl)phenoxy]acetic acid
CID 119184005
2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide
CID 163833537
2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 123491505
2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-7-methoxy-3H-1,4-benzodiazepin-3-yl]-N-[[3-[1-[3-[2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethoxy]benzoyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 90365111
methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate
CID 90274499
(3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone
CID 163533823
2-[3-(methylaminomethyl)phenoxy]-1-(2-methylpiperidin-1-yl)ethanone
CID 106486108
2-[3-[4-(1H-pyrazol-4-yl)piperidine-1-carbonyl]phenoxy]acetic acid
CID 119182165
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
(3-ethylphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 90124178

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone (CID 90368271) is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone is CNCc1cccc(C2CCN(C(=O)c3cccc(OCC(=O)N4C[C@@H](O)[C@@H](O)C4)c3)CC2)c1.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone?
The InChIKey is YTACMLURDGCKLF-PSWAGMNNSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-27-14-18-4-2-5-20(12-18)19-8-10-28(11-9-19)26(33)21-6-3-7-22(13-21)34-17-25(32)29-15-23(30)24(31)16-29/h2-7,12-13,19,23-24,27,30-31H,8-11,14-17H2,1H3/t23-,24+.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone?
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone has a molecular weight of 467.57 g/mol, XLogP of 1.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone is sourced from PubChem (CID 90368271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).