3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one

C18H34N2O3 — CID 59932833

IUPAC3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one
SMILESCCC(O)CN1C(=O)C2(CC(C)(C)N(C)C(C)(C)C2)OC1(C)C
InChIInChI=1S/C18H34N2O3/c1-9-13(21)10-20-14(22)18(23-17(20,6)7)11-15(2,3)19(8)16(4,5)12-18/h13,21H,9-12H2,1-8H3
InChIKeyISAQQWOVNQIQBD-UHFFFAOYSA-N
MW326.48 g/mol
LogP2.37
Rot. Bonds3

About 3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one

3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one (PubChem CID 59932833) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one
PubChem CID59932833
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Name3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one
SMILESCCC(O)CN1C(=O)C2(CC(C)(C)N(C)C(C)(C)C2)OC1(C)C
InChIInChI=1S/C18H34N2O3/c1-9-13(21)10-20-14(22)18(23-17(20,6)7)11-15(2,3)19(8)16(4,5)12-18/h13,21H,9-12H2,1-8H3
InChIKeyISAQQWOVNQIQBD-UHFFFAOYSA-N
XLogP2.37
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one?
The IUPAC name of 3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one (CID 59932833) is 3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one is CCC(O)CN1C(=O)C2(CC(C)(C)N(C)C(C)(C)C2)OC1(C)C.
What is the InChIKey of 3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one?
The InChIKey is ISAQQWOVNQIQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-9-13(21)10-20-14(22)18(23-17(20,6)7)11-15(2,3)19(8)16(4,5)12-18/h13,21H,9-12H2,1-8H3.
What are the key properties of 3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one?
3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one has a molecular weight of 326.48 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybutyl)-2,2,7,7,8,9,9-heptamethyl-1-oxa-3,8-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 59932833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).