3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one

C27H50N2O3 — CID 18716440

IUPAC3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCCC(O)CN1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)N(C)C2=O
InChIInChI=1S/C27H50N2O3/c1-7-22(30)19-29-24(2,3)20-26(21-25(29,4)5)23(31)28(6)27(32-26)17-15-13-11-9-8-10-12-14-16-18-27/h22,30H,7-21H2,1-6H3
InChIKeyFIIOOGLGJGMIFK-UHFFFAOYSA-N
MW450.71 g/mol
LogP5.64
Rot. Bonds3

About 3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one

3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (PubChem CID 18716440) has the molecular formula C27H50N2O3 and a molecular weight of 450.71 g/mol. Its IUPAC name is 3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.

Molecular Properties

Compound Name3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
PubChem CID18716440
Molecular FormulaC27H50N2O3
Molecular Weight450.71 g/mol
Exact Mass450.38
IUPAC Name3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCCC(O)CN1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)N(C)C2=O
InChIInChI=1S/C27H50N2O3/c1-7-22(30)19-29-24(2,3)20-26(21-25(29,4)5)23(31)28(6)27(32-26)17-15-13-11-9-8-10-12-14-16-18-27/h22,30H,7-21H2,1-6H3
InChIKeyFIIOOGLGJGMIFK-UHFFFAOYSA-N
XLogP5.64
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The IUPAC name of 3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (CID 18716440) is 3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.
What is the SMILES notation for 3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The canonical SMILES for 3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is CCC(O)CN1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)N(C)C2=O.
What is the InChIKey of 3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The InChIKey is FIIOOGLGJGMIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O3/c1-7-22(30)19-29-24(2,3)20-26(21-25(29,4)5)23(31)28(6)27(32-26)17-15-13-11-9-8-10-12-14-16-18-27/h22,30H,7-21H2,1-6H3.
What are the key properties of 3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one has a molecular weight of 450.71 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybutyl)-2,2,4,4,20-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is sourced from PubChem (CID 18716440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).