3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline

C33H29N3O — CID 176783530

About 3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline

3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline (PubChem CID 176783530) has the molecular formula C33H29N3O and a molecular weight of 483.62 g/mol. Its IUPAC name is 3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline.

Molecular Properties

• Compound Name: 3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline
• PubChem CID: 176783530
• Molecular Formula: C33H29N3O
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.23
• IUPAC Name: 3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline
• SMILES: CC(C)(C)c1ccnc(N2c3ccccc3-c3ccccc3-c3ccc(Oc4cccc(N)c4)cc32)c1
• InChI: InChI=1S/C33H29N3O/c1-33(2,3)22-17-18-35-32(19-22)36-30-14-7-6-13-28(30)26-11-4-5-12-27(26)29-16-15-25(21-31(29)36)37-24-10-8-9-23(34)20-24/h4-21H,34H2,1-3H3
• InChIKey: LSINTQJEONCUTI-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 51.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline?

The IUPAC name of 3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline (CID 176783530) is 3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline.

What is the SMILES notation for 3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline?

The canonical SMILES for 3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline is CC(C)(C)c1ccnc(N2c3ccccc3-c3ccccc3-c3ccc(Oc4cccc(N)c4)cc32)c1.

What is the InChIKey of 3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline?

The InChIKey is LSINTQJEONCUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O/c1-33(2,3)22-17-18-35-32(19-22)36-30-14-7-6-13-28(30)26-11-4-5-12-27(26)29-16-15-25(21-31(29)36)37-24-10-8-9-23(34)20-24/h4-21H,34H2,1-3H3.

What are the key properties of 3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline?

3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline has a molecular weight of 483.62 g/mol, XLogP of 8.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline is sourced from PubChem (CID 176783530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).