3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one

C26H48N2O3 — CID 59088121

IUPAC3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one
SMILESCCC(O)CN1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCC1)N(C)C2=O
InChIInChI=1S/C26H48N2O3/c1-7-21(29)18-28-23(2,3)19-25(20-24(28,4)5)22(30)27(6)26(31-25)16-14-12-10-8-9-11-13-15-17-26/h21,29H,7-20H2,1-6H3
InChIKeyYTZRJKUQRZJAQZ-UHFFFAOYSA-N
MW436.68 g/mol
LogP5.25
Rot. Bonds3

About 3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one

3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one (PubChem CID 59088121) has the molecular formula C26H48N2O3 and a molecular weight of 436.68 g/mol. Its IUPAC name is 3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one.

Molecular Properties

Compound Name3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one
PubChem CID59088121
Molecular FormulaC26H48N2O3
Molecular Weight436.68 g/mol
Exact Mass436.37
IUPAC Name3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one
SMILESCCC(O)CN1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCC1)N(C)C2=O
InChIInChI=1S/C26H48N2O3/c1-7-21(29)18-28-23(2,3)19-25(20-24(28,4)5)22(30)27(6)26(31-25)16-14-12-10-8-9-11-13-15-17-26/h21,29H,7-20H2,1-6H3
InChIKeyYTZRJKUQRZJAQZ-UHFFFAOYSA-N
XLogP5.25
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one?
The IUPAC name of 3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one (CID 59088121) is 3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one.
What is the SMILES notation for 3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one?
The canonical SMILES for 3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one is CCC(O)CN1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCC1)N(C)C2=O.
What is the InChIKey of 3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one?
The InChIKey is YTZRJKUQRZJAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O3/c1-7-21(29)18-28-23(2,3)19-25(20-24(28,4)5)22(30)27(6)26(31-25)16-14-12-10-8-9-11-13-15-17-26/h21,29H,7-20H2,1-6H3.
What are the key properties of 3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one?
3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one has a molecular weight of 436.68 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybutyl)-2,2,4,4,19-pentamethyl-7-oxa-3,19-diazadispiro[5.1.108.26]icosan-20-one is sourced from PubChem (CID 59088121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).