3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one

C29H28N2O3 — CID 121157251

IUPAC3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one
SMILESO=C(CCc1ccc(OCc2ccccc2)cc1)N1CCC(Oc2cccc3cccnc23)C1
InChIInChI=1S/C29H28N2O3/c32-28(16-13-22-11-14-25(15-12-22)33-21-23-6-2-1-3-7-23)31-19-17-26(20-31)34-27-10-4-8-24-9-5-18-30-29(24)27/h1-12,14-15,18,26H,13,16-17,19-21H2
InChIKeyOCBNNTZZIJECNW-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.43
Rot. Bonds8

About 3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one

3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one (PubChem CID 121157251) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one
PubChem CID121157251
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one
SMILESO=C(CCc1ccc(OCc2ccccc2)cc1)N1CCC(Oc2cccc3cccnc23)C1
InChIInChI=1S/C29H28N2O3/c32-28(16-13-22-11-14-25(15-12-22)33-21-23-6-2-1-3-7-23)31-19-17-26(20-31)34-27-10-4-8-24-9-5-18-30-29(24)27/h1-12,14-15,18,26H,13,16-17,19-21H2
InChIKeyOCBNNTZZIJECNW-UHFFFAOYSA-N
XLogP5.43
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-phenylmethoxyphenyl)-(3-quinolin-8-yloxypyrrolidin-1-yl)methanone
CID 121157254
2-(4-phenylphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)ethanone
CID 121157257
2-pyridin-3-yl-1-[(3S)-3-quinolin-8-yloxypyrrolidin-1-yl]ethanone
CID 124760974
2-(4-bromophenyl)-1-[(3S)-3-quinolin-8-yloxypyrrolidin-1-yl]ethanone
CID 124760007
2-(4-propan-2-ylsulfanylphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)ethanone
CID 91815083
(3R)-N-ethyl-3-quinolin-8-yloxypyrrolidine-1-carboxamide
CID 124863649
3-(4-phenylmethoxyphenyl)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]propan-1-one
CID 90617225
2,2-dimethyl-1-[(3R)-3-quinolin-8-yloxypyrrolidin-1-yl]propan-1-one
CID 124846967
3-[1-[3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159818
[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate
CID 122691367
[4-(4-fluorophenyl)phenyl]-(3-quinolin-8-yloxypyrrolidin-1-yl)methanone
CID 121157245
[4-(4-methylphenyl)phenyl]-(3-quinolin-8-yloxypyrrolidin-1-yl)methanone
CID 121157244

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one (CID 121157251) is 3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one is O=C(CCc1ccc(OCc2ccccc2)cc1)N1CCC(Oc2cccc3cccnc23)C1.
What is the InChIKey of 3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one?
The InChIKey is OCBNNTZZIJECNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c32-28(16-13-22-11-14-25(15-12-22)33-21-23-6-2-1-3-7-23)31-19-17-26(20-31)34-27-10-4-8-24-9-5-18-30-29(24)27/h1-12,14-15,18,26H,13,16-17,19-21H2.
What are the key properties of 3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one?
3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one has a molecular weight of 452.55 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylmethoxyphenyl)-1-(3-quinolin-8-yloxypyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 121157251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).