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

C26H46N2O3 — CID 22094148

IUPAC2,2,4,4-tetramethyl-20-(3-oxobutyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C26H46N2O3/c1-21(29)15-18-28-22(30)25(19-23(2,3)27-24(4,5)20-25)31-26(28)16-13-11-9-7-6-8-10-12-14-17-26/h27H,6-20H2,1-5H3
InChIKeyUZTJCWQKLCTNAF-UHFFFAOYSA-N
MW434.67 g/mol
LogP5.50
Rot. Bonds3

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

2,2,4,4-tetramethyl-20-(3-oxobutyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (PubChem CID 22094148) has the molecular formula C26H46N2O3 and a molecular weight of 434.67 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-20-(3-oxobutyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-20-(3-oxobutyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
PubChem CID22094148
Molecular FormulaC26H46N2O3
Molecular Weight434.67 g/mol
Exact Mass434.35
IUPAC Name2,2,4,4-tetramethyl-20-(3-oxobutyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C26H46N2O3/c1-21(29)15-18-28-22(30)25(19-23(2,3)27-24(4,5)20-25)31-26(28)16-13-11-9-7-6-8-10-12-14-17-26/h27H,6-20H2,1-5H3
InChIKeyUZTJCWQKLCTNAF-UHFFFAOYSA-N
XLogP5.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-20-(3-oxobutyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The IUPAC name of 2,2,4,4-tetramethyl-20-(3-oxobutyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (CID 22094148) is 2,2,4,4-tetramethyl-20-(3-oxobutyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.
What is the SMILES notation for 2,2,4,4-tetramethyl-20-(3-oxobutyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The canonical SMILES for 2,2,4,4-tetramethyl-20-(3-oxobutyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is CC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2.
What is the InChIKey of 2,2,4,4-tetramethyl-20-(3-oxobutyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The InChIKey is UZTJCWQKLCTNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O3/c1-21(29)15-18-28-22(30)25(19-23(2,3)27-24(4,5)20-25)31-26(28)16-13-11-9-7-6-8-10-12-14-17-26/h27H,6-20H2,1-5H3.
What are the key properties of 2,2,4,4-tetramethyl-20-(3-oxobutyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
2,2,4,4-tetramethyl-20-(3-oxobutyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one has a molecular weight of 434.67 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-20-(3-oxobutyl)-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is sourced from PubChem (CID 22094148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).