3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine

C22H29NO6 — CID 10573229

IUPAC3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine
SMILESNCCCOC1COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C22H29NO6/c23-10-5-11-25-18-16-28-21-8-3-1-6-19(21)26-14-12-24-13-15-27-20-7-2-4-9-22(20)29-17-18/h1-4,6-9,18H,5,10-17,23H2
InChIKeyUFZQJRGIJNAGMZ-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.67
Rot. Bonds4

About 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine

3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine (PubChem CID 10573229) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine.

Molecular Properties

Compound Name3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine
PubChem CID10573229
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine
SMILESNCCCOC1COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C22H29NO6/c23-10-5-11-25-18-16-28-21-8-3-1-6-19(21)26-14-12-24-13-15-27-20-7-2-4-9-22(20)29-17-18/h1-4,6-9,18H,5,10-17,23H2
InChIKeyUFZQJRGIJNAGMZ-UHFFFAOYSA-N
XLogP2.67
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine?
The IUPAC name of 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine (CID 10573229) is 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine.
What is the SMILES notation for 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine?
The canonical SMILES for 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine is NCCCOC1COc2ccccc2OCCOCCOc2ccccc2OC1.
What is the InChIKey of 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine?
The InChIKey is UFZQJRGIJNAGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c23-10-5-11-25-18-16-28-21-8-3-1-6-19(21)26-14-12-24-13-15-27-20-7-2-4-9-22(20)29-17-18/h1-4,6-9,18H,5,10-17,23H2.
What are the key properties of 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine?
3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine has a molecular weight of 403.48 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yloxy)propan-1-amine is sourced from PubChem (CID 10573229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).