(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone

C19H20N2O4 — CID 95127464

IUPAC(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@H]2c2ccncc2)cc2c1OCCO2
InChIInChI=1S/C19H20N2O4/c1-23-16-11-14(12-17-18(16)25-10-9-24-17)19(22)21-8-2-3-15(21)13-4-6-20-7-5-13/h4-7,11-12,15H,2-3,8-10H2,1H3/t15-/m0/s1
InChIKeyXTMSKMFXSILMOT-HNNXBMFYSA-N
MW340.38 g/mol
LogP2.84
Rot. Bonds3

About (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone

(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone (PubChem CID 95127464) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
PubChem CID95127464
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@H]2c2ccncc2)cc2c1OCCO2
InChIInChI=1S/C19H20N2O4/c1-23-16-11-14(12-17-18(16)25-10-9-24-17)19(22)21-8-2-3-15(21)13-4-6-20-7-5-13/h4-7,11-12,15H,2-3,8-10H2,1H3/t15-/m0/s1
InChIKeyXTMSKMFXSILMOT-HNNXBMFYSA-N
XLogP2.84
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94866932
[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 32840665
furan-3-yl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24631497
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 42934876
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
(2-phenylpiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 119033998
(4-ethylphenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939220
[3-(methoxymethyl)phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 86920457
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 9320558
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 25478685
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403665
(3-bromophenyl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 46632632

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone (CID 95127464) is (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCC[C@H]2c2ccncc2)cc2c1OCCO2.
What is the InChIKey of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
The InChIKey is XTMSKMFXSILMOT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-23-16-11-14(12-17-18(16)25-10-9-24-17)19(22)21-8-2-3-15(21)13-4-6-20-7-5-13/h4-7,11-12,15H,2-3,8-10H2,1H3/t15-/m0/s1.
What are the key properties of (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone?
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone has a molecular weight of 340.38 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 95127464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).