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

C28H52N2O3 — CID 18716434

IUPAC20-(3-methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCOCC(C)CN1C(=O)C2(CC(C)(C)N(C)C(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C28H52N2O3/c1-23(20-32-7)19-30-24(31)27(21-25(2,3)29(6)26(4,5)22-27)33-28(30)17-15-13-11-9-8-10-12-14-16-18-28/h23H,8-22H2,1-7H3
InChIKeyPBCRWSZDGNSDIC-UHFFFAOYSA-N
MW464.74 g/mol
LogP6.15
Rot. Bonds4

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

20-(3-methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (PubChem CID 18716434) has the molecular formula C28H52N2O3 and a molecular weight of 464.74 g/mol. Its IUPAC name is 20-(3-methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.

Molecular Properties

Compound Name20-(3-methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
PubChem CID18716434
Molecular FormulaC28H52N2O3
Molecular Weight464.74 g/mol
Exact Mass464.40
IUPAC Name20-(3-methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
SMILESCOCC(C)CN1C(=O)C2(CC(C)(C)N(C)C(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C28H52N2O3/c1-23(20-32-7)19-30-24(31)27(21-25(2,3)29(6)26(4,5)22-27)33-28(30)17-15-13-11-9-8-10-12-14-16-18-28/h23H,8-22H2,1-7H3
InChIKeyPBCRWSZDGNSDIC-UHFFFAOYSA-N
XLogP6.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 20-(3-methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The IUPAC name of 20-(3-methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one (CID 18716434) is 20-(3-methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one.
What is the SMILES notation for 20-(3-methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The canonical SMILES for 20-(3-methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is COCC(C)CN1C(=O)C2(CC(C)(C)N(C)C(C)(C)C2)OC12CCCCCCCCCCC2.
What is the InChIKey of 20-(3-methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
The InChIKey is PBCRWSZDGNSDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O3/c1-23(20-32-7)19-30-24(31)27(21-25(2,3)29(6)26(4,5)22-27)33-28(30)17-15-13-11-9-8-10-12-14-16-18-28/h23H,8-22H2,1-7H3.
What are the key properties of 20-(3-methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one?
20-(3-methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one has a molecular weight of 464.74 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(3-methoxy-2-methylpropyl)-2,2,3,4,4-pentamethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one is sourced from PubChem (CID 18716434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).