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

C21H25N3O4 — CID 33368421

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H25N3O4/c1-13-19(14(2)23(3)22-13)21(26)24-8-6-15(7-9-24)20(25)16-4-5-17-18(12-16)28-11-10-27-17/h4-5,12,15H,6-11H2,1-3H3
InChIKeyKLDIHWIAKREAHC-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.54
Rot. Bonds3

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

2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone (PubChem CID 33368421) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone
PubChem CID33368421
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H25N3O4/c1-13-19(14(2)23(3)22-13)21(26)24-8-6-15(7-9-24)20(25)16-4-5-17-18(12-16)28-11-10-27-17/h4-5,12,15H,6-11H2,1-3H3
InChIKeyKLDIHWIAKREAHC-UHFFFAOYSA-N
XLogP2.54
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 16622883
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methylfuran-2-carbonyl)piperidin-4-yl]methanone
CID 33184078
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 33369256
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95978320
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 75466640
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-2-methylbutan-1-one
CID 51332148
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-methyl-4-propylthiophene-2-carbonyl)piperidin-4-yl]methanone
CID 33184971
[1-(2-chloro-4-fluorobenzoyl)piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 25482181
2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one
CID 38180564
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]piperidin-4-yl]methanone
CID 55624694
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]piperidin-4-yl]methanone
CID 33185662

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone (CID 33368421) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone is Cc1nn(C)c(C)c1C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone?
The InChIKey is KLDIHWIAKREAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-19(14(2)23(3)22-13)21(26)24-8-6-15(7-9-24)20(25)16-4-5-17-18(12-16)28-11-10-27-17/h4-5,12,15H,6-11H2,1-3H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone has a molecular weight of 383.45 g/mol, XLogP of 2.54, 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-[1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 33368421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).