1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone

C22H23N3O4 — CID 134154582

IUPAC1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone
SMILESCOc1ccc(-c2ccc3ncnc(O[C@H]4CCN(C(C)=O)C4)c3c2)cc1OC
InChIInChI=1S/C22H23N3O4/c1-14(26)25-9-8-17(12-25)29-22-18-10-15(4-6-19(18)23-13-24-22)16-5-7-20(27-2)21(11-16)28-3/h4-7,10-11,13,17H,8-9,12H2,1-3H3/t17-/m0/s1
InChIKeyXMWNQYUMDITPFO-KRWDZBQOSA-N
MW393.44 g/mol
LogP3.31
Rot. Bonds5

About 1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone

1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone (PubChem CID 134154582) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone
PubChem CID134154582
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone
SMILESCOc1ccc(-c2ccc3ncnc(O[C@H]4CCN(C(C)=O)C4)c3c2)cc1OC
InChIInChI=1S/C22H23N3O4/c1-14(26)25-9-8-17(12-25)29-22-18-10-15(4-6-19(18)23-13-24-22)16-5-7-20(27-2)21(11-16)28-3/h4-7,10-11,13,17H,8-9,12H2,1-3H3/t17-/m0/s1
InChIKeyXMWNQYUMDITPFO-KRWDZBQOSA-N
XLogP3.31
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3S)-3-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]oxypyrrolidin-1-yl]propan-1-one
CID 134148445
[4-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 25056466
1-[3-[[4-(4-cyclobutyloxyquinazolin-6-yl)piperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 126895414
3-[1-(3,4-dimethoxybenzoyl)pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
CID 90636515
6-(3,4-dimethoxyphenyl)-4-phenylquinazoline
CID 25054917
1-(3-pyridazin-3-yloxypyrrolidin-1-yl)ethanone
CID 90638196
1-[3-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 141203944
(3,4-dimethoxyphenyl)-[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 171701550
1-[3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 10266977
6-(6-methoxy-3-pyridinyl)-4-[(3S)-pyrrolidin-3-yl]oxyquinazoline
CID 141419886
1-[4-[(3S)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 100630799
4-(3,4-dimethoxyphenyl)-6-[4-methoxy-3-(trifluoromethoxy)phenyl]quinazoline
CID 66616189

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone (CID 134154582) is 1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone is COc1ccc(-c2ccc3ncnc(O[C@H]4CCN(C(C)=O)C4)c3c2)cc1OC.
What is the InChIKey of 1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone?
The InChIKey is XMWNQYUMDITPFO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14(26)25-9-8-17(12-25)29-22-18-10-15(4-6-19(18)23-13-24-22)16-5-7-20(27-2)21(11-16)28-3/h4-7,10-11,13,17H,8-9,12H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone?
1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone has a molecular weight of 393.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[6-(3,4-dimethoxyphenyl)quinazolin-4-yl]oxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 134154582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).