13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

C31H34N2O3 — CID 19134100

About 13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione

13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (PubChem CID 19134100) has the molecular formula C31H34N2O3 and a molecular weight of 482.62 g/mol. Its IUPAC name is 13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

Molecular Properties

• Compound Name: 13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
• PubChem CID: 19134100
• Molecular Formula: C31H34N2O3
• Molecular Weight: 482.62 g/mol
• Exact Mass: 482.26
• IUPAC Name: 13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
• SMILES: CCN(CC)CCN1C(=O)c2oc3c(ccc4ccccc43)c(=O)c2C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C31H34N2O3/c1-6-32(7-2)18-19-33-26(21-12-15-22(16-13-21)31(3,4)5)25-27(34)24-17-14-20-10-8-9-11-23(20)28(24)36-29(25)30(33)35/h8-17,26H,6-7,18-19H2,1-5H3
• InChIKey: BCAHYZIXRIXVOB-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 53.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.62
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The IUPAC name of 13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione (CID 19134100) is 13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione.

What is the SMILES notation for 13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The canonical SMILES for 13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is CCN(CC)CCN1C(=O)c2oc3c(ccc4ccccc43)c(=O)c2C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

The InChIKey is BCAHYZIXRIXVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3/c1-6-32(7-2)18-19-33-26(21-12-15-22(16-13-21)31(3,4)5)25-27(34)24-17-14-20-10-8-9-11-23(20)28(24)36-29(25)30(33)35/h8-17,26H,6-7,18-19H2,1-5H3.

What are the key properties of 13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione?

13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione has a molecular weight of 482.62 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione is sourced from PubChem (CID 19134100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).