1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine

C41H74N2O9 — CID 146332037

IUPAC1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine
SMILESCOC1CC(OCC2CC(OCCOC3CN(C(C)(C)CC(C)(C)N4CC(OCCCOCC5(COC6CC(OC(C)(C)C)C6)COC5)C4)C3)C2)C1
InChIInChI=1S/C41H74N2O9/c1-38(2,3)52-35-18-34(19-35)51-29-41(27-46-28-41)26-45-10-9-11-47-36-20-42(21-36)39(4,5)25-40(6,7)43-22-37(23-43)49-13-12-48-32-14-30(15-32)24-50-33-16-31(17-33)44-8/h30-37H,9-29H2,1-8H3
InChIKeyLSKVBAJPNROSSE-UHFFFAOYSA-N
MW739.05 g/mol
LogP5.11
Rot. Bonds24

About 1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine

1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine (PubChem CID 146332037) has the molecular formula C41H74N2O9 and a molecular weight of 739.05 g/mol. Its IUPAC name is 1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine.

Molecular Properties

Compound Name1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine
PubChem CID146332037
Molecular FormulaC41H74N2O9
Molecular Weight739.05 g/mol
Exact Mass738.54
IUPAC Name1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine
SMILESCOC1CC(OCC2CC(OCCOC3CN(C(C)(C)CC(C)(C)N4CC(OCCCOCC5(COC6CC(OC(C)(C)C)C6)COC5)C4)C3)C2)C1
InChIInChI=1S/C41H74N2O9/c1-38(2,3)52-35-18-34(19-35)51-29-41(27-46-28-41)26-45-10-9-11-47-36-20-42(21-36)39(4,5)25-40(6,7)43-22-37(23-43)49-13-12-48-32-14-30(15-32)24-50-33-16-31(17-33)44-8/h30-37H,9-29H2,1-8H3
InChIKeyLSKVBAJPNROSSE-UHFFFAOYSA-N
XLogP5.11
TPSA89.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.05
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine?
The IUPAC name of 1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine (CID 146332037) is 1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine.
What is the SMILES notation for 1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine?
The canonical SMILES for 1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine is COC1CC(OCC2CC(OCCOC3CN(C(C)(C)CC(C)(C)N4CC(OCCCOCC5(COC6CC(OC(C)(C)C)C6)COC5)C4)C3)C2)C1.
What is the InChIKey of 1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine?
The InChIKey is LSKVBAJPNROSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74N2O9/c1-38(2,3)52-35-18-34(19-35)51-29-41(27-46-28-41)26-45-10-9-11-47-36-20-42(21-36)39(4,5)25-40(6,7)43-22-37(23-43)49-13-12-48-32-14-30(15-32)24-50-33-16-31(17-33)44-8/h30-37H,9-29H2,1-8H3.
What are the key properties of 1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine?
1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine has a molecular weight of 739.05 g/mol, XLogP of 5.11, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-4-[3-[3-[[3-[[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxymethyl]oxetan-3-yl]methoxy]propoxy]azetidin-1-yl]pentan-2-yl]-3-[2-[3-[(3-methoxycyclobutyl)oxymethyl]cyclobutyl]oxyethoxy]azetidine is sourced from PubChem (CID 146332037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).