4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline

C20H23N3O — CID 11695462

IUPAC4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline
SMILESc1cc(CNc2ccc(C3CCC4CCCCN43)cc2)c2c(n1)O2
InChIInChI=1S/C20H23N3O/c1-2-12-23-17(3-1)8-9-18(23)14-4-6-16(7-5-14)22-13-15-10-11-21-20-19(15)24-20/h4-7,10-11,17-18,22H,1-3,8-9,12-13H2
InChIKeyURHCAWZDYBYYKD-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.49
Rot. Bonds4

About 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline

4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline (PubChem CID 11695462) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline
PubChem CID11695462
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline
SMILESc1cc(CNc2ccc(C3CCC4CCCCN43)cc2)c2c(n1)O2
InChIInChI=1S/C20H23N3O/c1-2-12-23-17(3-1)8-9-18(23)14-4-6-16(7-5-14)22-13-15-10-11-21-20-19(15)24-20/h4-7,10-11,17-18,22H,1-3,8-9,12-13H2
InChIKeyURHCAWZDYBYYKD-UHFFFAOYSA-N
XLogP4.49
TPSA40.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline?
The IUPAC name of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline (CID 11695462) is 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline.
What is the SMILES notation for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline?
The canonical SMILES for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline is c1cc(CNc2ccc(C3CCC4CCCCN43)cc2)c2c(n1)O2.
What is the InChIKey of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline?
The InChIKey is URHCAWZDYBYYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-2-12-23-17(3-1)8-9-18(23)14-4-6-16(7-5-14)22-13-15-10-11-21-20-19(15)24-20/h4-7,10-11,17-18,22H,1-3,8-9,12-13H2.
What are the key properties of 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline?
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline has a molecular weight of 321.42 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)-N-(7-oxa-2-azabicyclo[4.1.0]hepta-1,3,5-trien-5-ylmethyl)aniline is sourced from PubChem (CID 11695462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).