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

C30H56N2O3 — CID 19046709

IUPAC2,2,4,4-tetramethyl-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCCCCCCCCON1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)NC2=O
InChIInChI=1S/C30H56N2O3/c1-6-7-8-9-17-20-23-34-32-27(2,3)24-29(25-28(32,4)5)26(33)31-30(35-29)21-18-15-13-11-10-12-14-16-19-22-30/h6-25H2,1-5H3,(H,31,33)
InChIKeyYCNQCGLEXUUGRK-UHFFFAOYSA-N
MW492.79 g/mol
LogP7.82
Rot. Bonds8

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

2,2,4,4-tetramethyl-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (PubChem CID 19046709) has the molecular formula C30H56N2O3 and a molecular weight of 492.79 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
PubChem CID19046709
Molecular FormulaC30H56N2O3
Molecular Weight492.79 g/mol
Exact Mass492.43
IUPAC Name2,2,4,4-tetramethyl-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCCCCCCCCON1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)NC2=O
InChIInChI=1S/C30H56N2O3/c1-6-7-8-9-17-20-23-34-32-27(2,3)24-29(25-28(32,4)5)26(33)31-30(35-29)21-18-15-13-11-10-12-14-16-19-22-30/h6-25H2,1-5H3,(H,31,33)
InChIKeyYCNQCGLEXUUGRK-UHFFFAOYSA-N
XLogP7.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,2,4,4-tetramethyl-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The IUPAC name of 2,2,4,4-tetramethyl-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (CID 19046709) is 2,2,4,4-tetramethyl-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.
What is the SMILES notation for 2,2,4,4-tetramethyl-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The canonical SMILES for 2,2,4,4-tetramethyl-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is CCCCCCCCON1C(C)(C)CC2(CC1(C)C)OC1(CCCCCCCCCCC1)NC2=O.
What is the InChIKey of 2,2,4,4-tetramethyl-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The InChIKey is YCNQCGLEXUUGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2O3/c1-6-7-8-9-17-20-23-34-32-27(2,3)24-29(25-28(32,4)5)26(33)31-30(35-29)21-18-15-13-11-10-12-14-16-19-22-30/h6-25H2,1-5H3,(H,31,33).
What are the key properties of 2,2,4,4-tetramethyl-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
2,2,4,4-tetramethyl-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one has a molecular weight of 492.79 g/mol, XLogP of 7.82, 8 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-3-octoxy-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is sourced from PubChem (CID 19046709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).