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

C26H48N2O3 — CID 20776231

IUPAC20-(3-methoxypropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCOCCCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C26H48N2O3/c1-23(2)20-25(21-24(3,4)27-23)22(29)28(18-15-19-30-5)26(31-25)16-13-11-9-7-6-8-10-12-14-17-26/h27H,6-21H2,1-5H3
InChIKeyXJFATRMKOFCRFD-UHFFFAOYSA-N
MW436.68 g/mol
LogP5.56
Rot. Bonds4

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

20-(3-methoxypropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (PubChem CID 20776231) has the molecular formula C26H48N2O3 and a molecular weight of 436.68 g/mol. Its IUPAC name is 20-(3-methoxypropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.

Molecular Properties

Compound Name20-(3-methoxypropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
PubChem CID20776231
Molecular FormulaC26H48N2O3
Molecular Weight436.68 g/mol
Exact Mass436.37
IUPAC Name20-(3-methoxypropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCOCCCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C26H48N2O3/c1-23(2)20-25(21-24(3,4)27-23)22(29)28(18-15-19-30-5)26(31-25)16-13-11-9-7-6-8-10-12-14-17-26/h27H,6-21H2,1-5H3
InChIKeyXJFATRMKOFCRFD-UHFFFAOYSA-N
XLogP5.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 20-(3-methoxypropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The IUPAC name of 20-(3-methoxypropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (CID 20776231) is 20-(3-methoxypropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.
What is the SMILES notation for 20-(3-methoxypropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The canonical SMILES for 20-(3-methoxypropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is COCCCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2.
What is the InChIKey of 20-(3-methoxypropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The InChIKey is XJFATRMKOFCRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N2O3/c1-23(2)20-25(21-24(3,4)27-23)22(29)28(18-15-19-30-5)26(31-25)16-13-11-9-7-6-8-10-12-14-17-26/h27H,6-21H2,1-5H3.
What are the key properties of 20-(3-methoxypropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
20-(3-methoxypropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one has a molecular weight of 436.68 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(3-methoxypropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is sourced from PubChem (CID 20776231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).