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

C29H26N4O3 — CID 42430527

IUPAC[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESO=C([C@H]1COc2ccccc2O1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1
InChIInChI=1S/C29H26N4O3/c34-29(26-19-35-24-10-4-5-11-25(24)36-26)33-16-6-9-22(18-33)27-23(20-7-2-1-3-8-20)17-31-28(32-27)21-12-14-30-15-13-21/h1-5,7-8,10-15,17,22,26H,6,9,16,18-19H2/t22-,26-/m1/s1
InChIKeyKFIHINHGJOITFP-ATIYNZHBSA-N
MW478.55 g/mol
LogP4.75
Rot. Bonds4

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

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone (PubChem CID 42430527) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
PubChem CID42430527
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
SMILESO=C([C@H]1COc2ccccc2O1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1
InChIInChI=1S/C29H26N4O3/c34-29(26-19-35-24-10-4-5-11-25(24)36-26)33-16-6-9-22(18-33)27-23(20-7-2-1-3-8-20)17-31-28(32-27)21-12-14-30-15-13-21/h1-5,7-8,10-15,17,22,26H,6,9,16,18-19H2/t22-,26-/m1/s1
InChIKeyKFIHINHGJOITFP-ATIYNZHBSA-N
XLogP4.75
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 45207664
[(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
CID 26343730
1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 51583946
pyridin-4-yl-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 51590860
1-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 51583286
4-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine
CID 45208935
2-(4-chloro-2-methylphenoxy)-1-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 45247230
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725
4-[1-(furan-3-ylmethyl)piperidin-3-yl]-5-phenyl-2-pyridin-4-ylpyrimidine
CID 45167284
2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 66726964
2-methyl-1-[3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 46965163
[3-(2-morpholin-4-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 110219765

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone (CID 42430527) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone is O=C([C@H]1COc2ccccc2O1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1.
What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
The InChIKey is KFIHINHGJOITFP-ATIYNZHBSA-N. The full InChI is InChI=1S/C29H26N4O3/c34-29(26-19-35-24-10-4-5-11-25(24)36-26)33-16-6-9-22(18-33)27-23(20-7-2-1-3-8-20)17-31-28(32-27)21-12-14-30-15-13-21/h1-5,7-8,10-15,17,22,26H,6,9,16,18-19H2/t22-,26-/m1/s1.
What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone?
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone has a molecular weight of 478.55 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 42430527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).