(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine

C22H27N5O2 — CID 42529261

IUPAC(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine
SMILESCn1cc(CN2CCCC[C@H]2c2nccn2C)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C22H27N5O2/c1-25-10-8-23-22(25)18-5-3-4-9-27(18)15-17-14-26(2)24-21(17)16-6-7-19-20(13-16)29-12-11-28-19/h6-8,10,13-14,18H,3-5,9,11-12,15H2,1-2H3/t18-/m0/s1
InChIKeyDJADVHLJRZTLTC-SFHVURJKSA-N
MW393.49 g/mol
LogP3.32
Rot. Bonds4

About (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine

(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine (PubChem CID 42529261) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine.

Molecular Properties

Compound Name(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine
PubChem CID42529261
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine
SMILESCn1cc(CN2CCCC[C@H]2c2nccn2C)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C22H27N5O2/c1-25-10-8-23-22(25)18-5-3-4-9-27(18)15-17-14-26(2)24-21(17)16-6-7-19-20(13-16)29-12-11-28-19/h6-8,10,13-14,18H,3-5,9,11-12,15H2,1-2H3/t18-/m0/s1
InChIKeyDJADVHLJRZTLTC-SFHVURJKSA-N
XLogP3.32
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine?
The IUPAC name of (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine (CID 42529261) is (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine.
What is the SMILES notation for (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine?
The canonical SMILES for (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine is Cn1cc(CN2CCCC[C@H]2c2nccn2C)c(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine?
The InChIKey is DJADVHLJRZTLTC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-25-10-8-23-22(25)18-5-3-4-9-27(18)15-17-14-26(2)24-21(17)16-6-7-19-20(13-16)29-12-11-28-19/h6-8,10,13-14,18H,3-5,9,11-12,15H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine?
(2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine has a molecular weight of 393.49 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-2-(1-methylimidazol-2-yl)piperidine is sourced from PubChem (CID 42529261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).