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

C27H50N2O3 — CID 18715872

IUPAC20-(3-methoxy-2-methylpropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCOCC(C)CN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C27H50N2O3/c1-22(19-31-6)18-29-23(30)26(20-24(2,3)28-25(4,5)21-26)32-27(29)16-14-12-10-8-7-9-11-13-15-17-27/h22,28H,7-21H2,1-6H3
InChIKeyMEVUNBDDCACSDL-UHFFFAOYSA-N
MW450.71 g/mol
LogP5.81
Rot. Bonds4

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

20-(3-methoxy-2-methylpropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (PubChem CID 18715872) has the molecular formula C27H50N2O3 and a molecular weight of 450.71 g/mol. Its IUPAC name is 20-(3-methoxy-2-methylpropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.

Molecular Properties

Compound Name20-(3-methoxy-2-methylpropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
PubChem CID18715872
Molecular FormulaC27H50N2O3
Molecular Weight450.71 g/mol
Exact Mass450.38
IUPAC Name20-(3-methoxy-2-methylpropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCOCC(C)CN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C27H50N2O3/c1-22(19-31-6)18-29-23(30)26(20-24(2,3)28-25(4,5)21-26)32-27(29)16-14-12-10-8-7-9-11-13-15-17-27/h22,28H,7-21H2,1-6H3
InChIKeyMEVUNBDDCACSDL-UHFFFAOYSA-N
XLogP5.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 20-(3-methoxy-2-methylpropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The IUPAC name of 20-(3-methoxy-2-methylpropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (CID 18715872) is 20-(3-methoxy-2-methylpropyl)-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-methoxy-2-methylpropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The canonical SMILES for 20-(3-methoxy-2-methylpropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is COCC(C)CN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2.
What is the InChIKey of 20-(3-methoxy-2-methylpropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The InChIKey is MEVUNBDDCACSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O3/c1-22(19-31-6)18-29-23(30)26(20-24(2,3)28-25(4,5)21-26)32-27(29)16-14-12-10-8-7-9-11-13-15-17-27/h22,28H,7-21H2,1-6H3.
What are the key properties of 20-(3-methoxy-2-methylpropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
20-(3-methoxy-2-methylpropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one has a molecular weight of 450.71 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(3-methoxy-2-methylpropyl)-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is sourced from PubChem (CID 18715872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).