7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane

C21H32N2O — CID 129053859

IUPAC7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane
SMILESCC(C)CCN1CCCC2(C1)CN(c1ccccc1)CC1(CC1)O2
InChIInChI=1S/C21H32N2O/c1-18(2)9-14-22-13-6-10-21(15-22)17-23(16-20(24-21)11-12-20)19-7-4-3-5-8-19/h3-5,7-8,18H,6,9-17H2,1-2H3
InChIKeyGVJBAMUZSAONCE-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.94
Rot. Bonds4

About 7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane

7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane (PubChem CID 129053859) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane.

Molecular Properties

Compound Name7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane
PubChem CID129053859
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane
SMILESCC(C)CCN1CCCC2(C1)CN(c1ccccc1)CC1(CC1)O2
InChIInChI=1S/C21H32N2O/c1-18(2)9-14-22-13-6-10-21(15-22)17-23(16-20(24-21)11-12-20)19-7-4-3-5-8-19/h3-5,7-8,18H,6,9-17H2,1-2H3
InChIKeyGVJBAMUZSAONCE-UHFFFAOYSA-N
XLogP3.94
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane?
The IUPAC name of 7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane (CID 129053859) is 7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane.
What is the SMILES notation for 7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane?
The canonical SMILES for 7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane is CC(C)CCN1CCCC2(C1)CN(c1ccccc1)CC1(CC1)O2.
What is the InChIKey of 7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane?
The InChIKey is GVJBAMUZSAONCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-18(2)9-14-22-13-6-10-21(15-22)17-23(16-20(24-21)11-12-20)19-7-4-3-5-8-19/h3-5,7-8,18H,6,9-17H2,1-2H3.
What are the key properties of 7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane?
7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane has a molecular weight of 328.50 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylbutyl)-12-phenyl-4-oxa-7,12-diazadispiro[2.1.55.33]tridecane is sourced from PubChem (CID 129053859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).