3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one

C22H34N2O4 — CID 22246448

IUPAC3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(C2CN(C(=O)CCN)CC2(C)C(C)O)cc1OC1CCCC1
InChIInChI=1S/C22H34N2O4/c1-15(25)22(2)14-24(21(26)10-11-23)13-18(22)16-8-9-19(27-3)20(12-16)28-17-6-4-5-7-17/h8-9,12,15,17-18,25H,4-7,10-11,13-14,23H2,1-3H3
InChIKeyUAUAZBJLUWNVKB-UHFFFAOYSA-N
MW390.52 g/mol
LogP2.68
Rot. Bonds7

About 3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one

3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 22246448) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one
PubChem CID22246448
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one
SMILESCOc1ccc(C2CN(C(=O)CCN)CC2(C)C(C)O)cc1OC1CCCC1
InChIInChI=1S/C22H34N2O4/c1-15(25)22(2)14-24(21(26)10-11-23)13-18(22)16-8-9-19(27-3)20(12-16)28-17-6-4-5-7-17/h8-9,12,15,17-18,25H,4-7,10-11,13-14,23H2,1-3H3
InChIKeyUAUAZBJLUWNVKB-UHFFFAOYSA-N
XLogP2.68
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 22246627
2-amino-1-[(3S,4S)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone
CID 10180714
(2R)-2-amino-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one
CID 10224778
[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 59902365
[1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 22246543
[(2S)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 10274498
1-[4-[3-(4-tert-butylcyclohexyl)oxy-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
CID 69415203
3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propanoic acid
CID 10178549
1-phenylethyl 2-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetate
CID 22246461
2-hydroxy-1-[3-(1-hydroxyethyl)-4-[4-methoxy-3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]-3-methylpyrrolidin-1-yl]ethanone
CID 22246547
benzyl N-[(2R)-1-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22096400
benzyl 3-[(3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propanoate
CID 59960733

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one (CID 22246448) is 3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one is COc1ccc(C2CN(C(=O)CCN)CC2(C)C(C)O)cc1OC1CCCC1.
What is the InChIKey of 3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is UAUAZBJLUWNVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-15(25)22(2)14-24(21(26)10-11-23)13-18(22)16-8-9-19(27-3)20(12-16)28-17-6-4-5-7-17/h8-9,12,15,17-18,25H,4-7,10-11,13-14,23H2,1-3H3.
What are the key properties of 3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one?
3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 390.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 22246448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).