12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene

C32H30N2O — CID 168816142

About 12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene

12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene (PubChem CID 168816142) has the molecular formula C32H30N2O and a molecular weight of 458.61 g/mol. Its IUPAC name is 12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
• PubChem CID: 168816142
• Molecular Formula: C32H30N2O
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.24
• IUPAC Name: 12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
• SMILES: CC(C)Cc1cccc2ccc3c(oc4ncnc(-c5cc(C(C)(C)C)c6ccccc6c5)c43)c12
• InChI: InChI=1S/C32H30N2O/c1-19(2)15-22-11-8-10-20-13-14-25-28-29(33-18-34-31(28)35-30(25)27(20)22)23-16-21-9-6-7-12-24(21)26(17-23)32(3,4)5/h6-14,16-19H,15H2,1-5H3
• InChIKey: IGCSEYJSICSCNQ-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?

The IUPAC name of 12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene (CID 168816142) is 12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene.

What is the SMILES notation for 12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?

The canonical SMILES for 12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene is CC(C)Cc1cccc2ccc3c(oc4ncnc(-c5cc(C(C)(C)C)c6ccccc6c5)c43)c12.

What is the InChIKey of 12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?

The InChIKey is IGCSEYJSICSCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O/c1-19(2)15-22-11-8-10-20-13-14-25-28-29(33-18-34-31(28)35-30(25)27(20)22)23-16-21-9-6-7-12-24(21)26(17-23)32(3,4)5/h6-14,16-19H,15H2,1-5H3.

What are the key properties of 12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?

12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene has a molecular weight of 458.61 g/mol, XLogP of 8.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene is sourced from PubChem (CID 168816142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).