3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride

C21H30Cl2N4O2 — CID 172910865

IUPAC3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
SMILESCc1ccccc1-n1cc(CN(C)CC2CC3(CCNCC3)C(=O)O2)cn1.Cl.Cl
InChIInChI=1S/C21H28N4O2.2ClH/c1-16-5-3-4-6-19(16)25-14-17(12-23-25)13-24(2)15-18-11-21(20(26)27-18)7-9-22-10-8-21;;/h3-6,12,14,18,22H,7-11,13,15H2,1-2H3;2*1H
InChIKeyNXLPDIQAGTVFJX-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.14
Rot. Bonds5

About 3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride

3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride (PubChem CID 172910865) has the molecular formula C21H30Cl2N4O2 and a molecular weight of 441.40 g/mol. Its IUPAC name is 3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
PubChem CID172910865
Molecular FormulaC21H30Cl2N4O2
Molecular Weight441.40 g/mol
Exact Mass440.17
IUPAC Name3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
SMILESCc1ccccc1-n1cc(CN(C)CC2CC3(CCNCC3)C(=O)O2)cn1.Cl.Cl
InChIInChI=1S/C21H28N4O2.2ClH/c1-16-5-3-4-6-19(16)25-14-17(12-23-25)13-24(2)15-18-11-21(20(26)27-18)7-9-22-10-8-21;;/h3-6,12,14,18,22H,7-11,13,15H2,1-2H3;2*1H
InChIKeyNXLPDIQAGTVFJX-UHFFFAOYSA-N
XLogP3.14
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
The IUPAC name of 3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride (CID 172910865) is 3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride.
What is the SMILES notation for 3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
The canonical SMILES for 3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride is Cc1ccccc1-n1cc(CN(C)CC2CC3(CCNCC3)C(=O)O2)cn1.Cl.Cl.
What is the InChIKey of 3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
The InChIKey is NXLPDIQAGTVFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.2ClH/c1-16-5-3-4-6-19(16)25-14-17(12-23-25)13-24(2)15-18-11-21(20(26)27-18)7-9-22-10-8-21;;/h3-6,12,14,18,22H,7-11,13,15H2,1-2H3;2*1H.
What are the key properties of 3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride?
3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride has a molecular weight of 441.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]methyl]-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride is sourced from PubChem (CID 172910865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).