6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one

C26H36N2O4 — CID 90893501

IUPAC6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one
SMILESCOc1ccc(C(=O)CCCCCNC(CN2CCCC2)C(O)c2ccc(O)cc2)cc1
InChIInChI=1S/C26H36N2O4/c1-32-23-14-10-20(11-15-23)25(30)7-3-2-4-16-27-24(19-28-17-5-6-18-28)26(31)21-8-12-22(29)13-9-21/h8-15,24,26-27,29,31H,2-7,16-19H2,1H3
InChIKeyUOEGKYAWGBWTQO-UHFFFAOYSA-N
MW440.58 g/mol
LogP3.93
Rot. Bonds13

About 6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one

6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one (PubChem CID 90893501) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one.

Molecular Properties

Compound Name6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one
PubChem CID90893501
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one
SMILESCOc1ccc(C(=O)CCCCCNC(CN2CCCC2)C(O)c2ccc(O)cc2)cc1
InChIInChI=1S/C26H36N2O4/c1-32-23-14-10-20(11-15-23)25(30)7-3-2-4-16-27-24(19-28-17-5-6-18-28)26(31)21-8-12-22(29)13-9-21/h8-15,24,26-27,29,31H,2-7,16-19H2,1H3
InChIKeyUOEGKYAWGBWTQO-UHFFFAOYSA-N
XLogP3.93
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxohexanamide
CID 59530968
N-[(2R)-1-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 90159878
N-[(1R,2R)-1-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 59531004
N-[(1R,2R)-1-hydroxy-1-[4-(2-methoxyethyl)phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-5-(4-methoxyphenyl)-5-oxopentanamide
CID 59530910
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
[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]carbamic acid
CID 68513118
N-[(1R,2R)-1-hydroxy-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide;2,2,2-trifluoroacetic acid
CID 169431433
11-[4-[3-(4-fluorophenoxy)propoxy]phenyl]-11-hydroxy-1-(4-methoxyphenyl)-10-(pyrrolidin-1-ylmethyl)undecane-1,6-dione
CID 91303350
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
N-[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]butanamide
CID 137419418
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluoropiperidin-1-yl)-1-hydroxypropan-2-yl]-7-(4-methoxyphenyl)-7-oxoheptanamide
CID 59530662
2-(hexylamino)-1-(4-methoxyphenyl)butan-1-ol
CID 82313925

Frequently Asked Questions

What is the IUPAC name of 6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one?
The IUPAC name of 6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one (CID 90893501) is 6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one.
What is the SMILES notation for 6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one?
The canonical SMILES for 6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one is COc1ccc(C(=O)CCCCCNC(CN2CCCC2)C(O)c2ccc(O)cc2)cc1.
What is the InChIKey of 6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one?
The InChIKey is UOEGKYAWGBWTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-32-23-14-10-20(11-15-23)25(30)7-3-2-4-16-27-24(19-28-17-5-6-18-28)26(31)21-8-12-22(29)13-9-21/h8-15,24,26-27,29,31H,2-7,16-19H2,1H3.
What are the key properties of 6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one?
6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one has a molecular weight of 440.58 g/mol, XLogP of 3.93, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-hydroxy-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]amino]-1-(4-methoxyphenyl)hexan-1-one is sourced from PubChem (CID 90893501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).