N-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine

C21H40N6O5 — CID 91112698

IUPACN-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine
SMILESCN(C)CC(=O)N(C)C(C)(C)C(=O)N1CCC2=NN(C)C(=O)C2(C)C1.CN(C)CCOO
InChIInChI=1S/C17H29N5O3.C4H11NO2/c1-16(2,20(6)13(23)10-19(4)5)14(24)22-9-8-12-17(3,11-22)15(25)21(7)18-12;1-5(2)3-4-7-6/h8-11H2,1-7H3;6H,3-4H2,1-2H3
InChIKeyHQGJYGOMSVGBGV-UHFFFAOYSA-N
MW456.59 g/mol
LogP-0.11
Rot. Bonds7

About N-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine

N-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine (PubChem CID 91112698) has the molecular formula C21H40N6O5 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine.

Molecular Properties

Compound NameN-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine
PubChem CID91112698
Molecular FormulaC21H40N6O5
Molecular Weight456.59 g/mol
Exact Mass456.31
IUPAC NameN-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine
SMILESCN(C)CC(=O)N(C)C(C)(C)C(=O)N1CCC2=NN(C)C(=O)C2(C)C1.CN(C)CCOO
InChIInChI=1S/C17H29N5O3.C4H11NO2/c1-16(2,20(6)13(23)10-19(4)5)14(24)22-9-8-12-17(3,11-22)15(25)21(7)18-12;1-5(2)3-4-7-6/h8-11H2,1-7H3;6H,3-4H2,1-2H3
InChIKeyHQGJYGOMSVGBGV-UHFFFAOYSA-N
XLogP-0.11
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine?
The IUPAC name of N-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine (CID 91112698) is N-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine.
What is the SMILES notation for N-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine?
The canonical SMILES for N-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine is CN(C)CC(=O)N(C)C(C)(C)C(=O)N1CCC2=NN(C)C(=O)C2(C)C1.CN(C)CCOO.
What is the InChIKey of N-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine?
The InChIKey is HQGJYGOMSVGBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3.C4H11NO2/c1-16(2,20(6)13(23)10-19(4)5)14(24)22-9-8-12-17(3,11-22)15(25)21(7)18-12;1-5(2)3-4-7-6/h8-11H2,1-7H3;6H,3-4H2,1-2H3.
What are the key properties of N-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine?
N-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine has a molecular weight of 456.59 g/mol, XLogP of -0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-2-methyl-1-oxopropan-2-yl]-2-(dimethylamino)-N-methylacetamide;2-hydroperoxy-N,N-dimethylethanamine is sourced from PubChem (CID 91112698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).