3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone

C19H21N3O3 — CID 122257497

IUPAC3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
SMILESO=C(C1OCCc2ccccc21)N1CCCC(Oc2ncccn2)C1
InChIInChI=1S/C19H21N3O3/c23-18(17-16-7-2-1-5-14(16)8-12-24-17)22-11-3-6-15(13-22)25-19-20-9-4-10-21-19/h1-2,4-5,7,9-10,15,17H,3,6,8,11-13H2
InChIKeyONYUYDGWLHGJOJ-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.16
Rot. Bonds3

About 3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone

3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone (PubChem CID 122257497) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
PubChem CID122257497
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
SMILESO=C(C1OCCc2ccccc21)N1CCCC(Oc2ncccn2)C1
InChIInChI=1S/C19H21N3O3/c23-18(17-16-7-2-1-5-14(16)8-12-24-17)22-11-3-6-15(13-22)25-19-20-9-4-10-21-19/h1-2,4-5,7,9-10,15,17H,3,6,8,11-13H2
InChIKeyONYUYDGWLHGJOJ-UHFFFAOYSA-N
XLogP2.16
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 122259530
3,4-dihydro-1H-isochromen-1-yl-(3-pyridin-4-yloxypiperidin-1-yl)methanone
CID 122255946
[(1R)-3,4-dihydro-1H-isochromen-1-yl]-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 124759622
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone
CID 124677546
N-(4-pyrimidin-2-yloxycyclohexyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 91626313
[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride
CID 120727729
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257363
3,4-dihydro-1H-isochromen-1-yl(morpholin-4-yl)methanone
CID 64592075
pyridin-2-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122243549
2-chloro-1-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257244
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 79868678
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 119995078

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone (CID 122257497) is 3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone is O=C(C1OCCc2ccccc21)N1CCCC(Oc2ncccn2)C1.
What is the InChIKey of 3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone?
The InChIKey is ONYUYDGWLHGJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-18(17-16-7-2-1-5-14(16)8-12-24-17)22-11-3-6-15(13-22)25-19-20-9-4-10-21-19/h1-2,4-5,7,9-10,15,17H,3,6,8,11-13H2.
What are the key properties of 3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone?
3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone has a molecular weight of 339.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone is sourced from PubChem (CID 122257497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).