ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene

C38H77N3O4 — CID 142368868

IUPACethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene
SMILESC=CC.CC.CC.CC.CC.CC.COC.COC1CC(Oc2cnc(C#CC(C)(C)CC(C)(C)COC3CN(C)C3)cn2)C1
InChIInChI=1S/C23H35N3O3.C3H6.C2H6O.5C2H6/c1-22(2,15-23(3,4)16-28-20-13-26(5)14-20)8-7-17-11-25-21(12-24-17)29-19-9-18(10-19)27-6;2*1-3-2;5*1-2/h11-12,18-20H,9-10,13-16H2,1-6H3;3H,1H2,2H3;1-2H3;5*1-2H3
InChIKeyUOEZZVDHFZETQF-UHFFFAOYSA-N
MW640.05 g/mol
LogP9.74
Rot. Bonds8

About ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene

ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene (PubChem CID 142368868) has the molecular formula C38H77N3O4 and a molecular weight of 640.05 g/mol. Its IUPAC name is ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene.

Molecular Properties

Compound Nameethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene
PubChem CID142368868
Molecular FormulaC38H77N3O4
Molecular Weight640.05 g/mol
Exact Mass639.59
IUPAC Nameethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene
SMILESC=CC.CC.CC.CC.CC.CC.COC.COC1CC(Oc2cnc(C#CC(C)(C)CC(C)(C)COC3CN(C)C3)cn2)C1
InChIInChI=1S/C23H35N3O3.C3H6.C2H6O.5C2H6/c1-22(2,15-23(3,4)16-28-20-13-26(5)14-20)8-7-17-11-25-21(12-24-17)29-19-9-18(10-19)27-6;2*1-3-2;5*1-2/h11-12,18-20H,9-10,13-16H2,1-6H3;3H,1H2,2H3;1-2H3;5*1-2H3
InChIKeyUOEZZVDHFZETQF-UHFFFAOYSA-N
XLogP9.74
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.05
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene with MolForge

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Related Compounds

6-[5-(3-methoxycyclobutyl)oxy-6-methyl-2-pyridinyl]-2,2,4,4-tetramethylhex-5-yn-1-ol
CID 142368063
2-(3,3-dimethylbut-1-ynyl)-5-(3-methoxycyclobutyl)oxy-4-(trifluoromethyl)pyridine
CID 142386312
2-(3-methylbut-1-ynyl)-5-(3-propan-2-yloxycyclobutyl)oxypyrazine;vanadium;hydrate
CID 142364939
2-methyl-N-[[5-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]methyl]propan-2-amine
CID 107381292
1-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-2,2,3,3-tetramethyl-4-(1-methylazetidin-3-yl)oxybutan-1-one
CID 142365224
2-[3-(5-methylpyrazin-2-yl)oxypyrrolidin-1-yl]ethanol
CID 142368254
2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine
CID 146180102
2-(5-methoxypyrazin-2-yl)ethynyl-trimethylsilane
CID 90303128
2,6-dimethyl-N-[[5-(1-methylpiperidin-4-yl)oxypyrazin-2-yl]methyl]pyridin-3-amine
CID 90779927
1-[3-[5-(3-methoxycyclobutyl)oxy-2-pyridinyl]prop-2-ynyl]-4-propan-2-ylpiperazine
CID 142389242
5-(oxetan-3-yloxy)pyrazine-2-carbonitrile
CID 102606284
2-[4-(1-tert-butylpiperidin-4-yl)oxybut-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine
CID 134488920

Frequently Asked Questions

What is the IUPAC name of ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene?
The IUPAC name of ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene (CID 142368868) is ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene.
What is the SMILES notation for ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene?
The canonical SMILES for ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene is C=CC.CC.CC.CC.CC.CC.COC.COC1CC(Oc2cnc(C#CC(C)(C)CC(C)(C)COC3CN(C)C3)cn2)C1.
What is the InChIKey of ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene?
The InChIKey is UOEZZVDHFZETQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3.C3H6.C2H6O.5C2H6/c1-22(2,15-23(3,4)16-28-20-13-26(5)14-20)8-7-17-11-25-21(12-24-17)29-19-9-18(10-19)27-6;2*1-3-2;5*1-2/h11-12,18-20H,9-10,13-16H2,1-6H3;3H,1H2,2H3;1-2H3;5*1-2H3.
What are the key properties of ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene?
ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene has a molecular weight of 640.05 g/mol, XLogP of 9.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3-methoxycyclobutyl)oxy-5-[3,3,5,5-tetramethyl-6-(1-methylazetidin-3-yl)oxyhex-1-ynyl]pyrazine;methoxymethane;prop-1-ene is sourced from PubChem (CID 142368868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).