1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline

C22H25N3O5 — CID 157415080

IUPAC1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCC#CCOOOO.c1ccc2c(c1)CCN(CCOc1cc3ccccn3n1)C2
InChIInChI=1S/C18H19N3O.C4H6O4/c1-2-6-16-14-20(10-8-15(16)5-1)11-12-22-18-13-17-7-3-4-9-21(17)19-18;1-2-3-4-6-8-7-5/h1-7,9,13H,8,10-12,14H2;5H,4H2,1H3
InChIKeyBOTBIESXTQBDGP-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.13
Rot. Bonds7

About 1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline

1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 157415080) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID157415080
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline
SMILESCC#CCOOOO.c1ccc2c(c1)CCN(CCOc1cc3ccccn3n1)C2
InChIInChI=1S/C18H19N3O.C4H6O4/c1-2-6-16-14-20(10-8-15(16)5-1)11-12-22-18-13-17-7-3-4-9-21(17)19-18;1-2-3-4-6-8-7-5/h1-7,9,13H,8,10-12,14H2;5H,4H2,1H3
InChIKeyBOTBIESXTQBDGP-UHFFFAOYSA-N
XLogP3.13
TPSA77.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline
CID 71712147
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne
CID 157397448
2-[4-(azepan-1-yl)butoxy]pyrazolo[1,5-a]pyridine
CID 71712215
N-(cyclopropylmethyl)-N-propyl-4-(pyrazolo[1,5-a]pyridin-2-ylmethoxy)butan-1-amine;1-hydroperoxyperoxybut-2-yne
CID 159582103
N,N-diethyl-2-pyrazolo[1,5-a]pyridin-2-yloxyethanamine
CID 71711790
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile
CID 901228
2-[2-(2-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 82092299
2-[4-(4-piperidin-1-ylpiperidin-1-yl)butoxy]pyrazolo[1,5-a]pyridine
CID 71712010
2-[2-(2-phenylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 1305271
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]pyridine-2-carbonitrile
CID 177365476
3-but-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine;ethane
CID 167466821
2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 133083999

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline (CID 157415080) is 1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline is CC#CCOOOO.c1ccc2c(c1)CCN(CCOc1cc3ccccn3n1)C2.
What is the InChIKey of 1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is BOTBIESXTQBDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O.C4H6O4/c1-2-6-16-14-20(10-8-15(16)5-1)11-12-22-18-13-17-7-3-4-9-21(17)19-18;1-2-3-4-6-8-7-5/h1-7,9,13H,8,10-12,14H2;5H,4H2,1H3.
What are the key properties of 1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline?
1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 411.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 157415080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).