2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone

C23H22N4O3 — CID 16670177

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCCC(c2ncncc2-c2ccncc2)C1
InChIInChI=1S/C23H22N4O3/c28-23(17-3-4-20-21(12-17)30-11-10-29-20)27-9-1-2-18(14-27)22-19(13-25-15-26-22)16-5-7-24-8-6-16/h3-8,12-13,15,18H,1-2,9-11,14H2
InChIKeyRUUZKNNPPDHUQI-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.33
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone (PubChem CID 16670177) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
PubChem CID16670177
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCCC(c2ncncc2-c2ccncc2)C1
InChIInChI=1S/C23H22N4O3/c28-23(17-3-4-20-21(12-17)30-11-10-29-20)27-9-1-2-18(14-27)22-19(13-25-15-26-22)16-5-7-24-8-6-16/h3-8,12-13,15,18H,1-2,9-11,14H2
InChIKeyRUUZKNNPPDHUQI-UHFFFAOYSA-N
XLogP3.33
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-morpholin-4-yl-2-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 126468602
2,3-dihydro-1,4-benzodioxin-6-yl-[3-[2-methyl-5-(3-methylphenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 45186604
(4,5-dichloro-1,2-thiazol-3-yl)-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 16670558
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 86313906
1,3-benzodioxol-5-yl-[4-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 16669558
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 71642618
1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125025134
[1-(4-methoxyphenyl)cyclopropyl]-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 16670493
2,3-dihydro-1,4-benzodioxin-6-yl-[4-[5-(3-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 26359525
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95312405
pyridin-4-yl-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 51590860
1,3-benzodioxol-5-yl-(3-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 122161050

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone (CID 16670177) is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone is O=C(c1ccc2c(c1)OCCO2)N1CCCC(c2ncncc2-c2ccncc2)C1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The InChIKey is RUUZKNNPPDHUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c28-23(17-3-4-20-21(12-17)30-11-10-29-20)27-9-1-2-18(14-27)22-19(13-25-15-26-22)16-5-7-24-8-6-16/h3-8,12-13,15,18H,1-2,9-11,14H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone has a molecular weight of 402.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 16670177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).