ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane

C34H38N2O3 — CID 156812503

About ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane

ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane (PubChem CID 156812503) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane.

Molecular Properties

• Compound Name: ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane
• PubChem CID: 156812503
• Molecular Formula: C34H38N2O3
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.29
• IUPAC Name: ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane
• SMILES: CC.CCC.Cc1ccc(C(=O)c2ccc(Oc3ccc4c(c3)CN3CN4Cc4cc(O)ccc43)cc2)cc1
• InChI: InChI=1S/C29H24N2O3.C3H8.C2H6/c1-19-2-4-20(5-3-19)29(33)21-6-9-25(10-7-21)34-26-11-13-28-23(15-26)17-31-18-30(28)16-22-14-24(32)8-12-27(22)31;1-3-2;1-2/h2-15,32H,16-18H2,1H3;3H2,1-2H3;1-2H3
• InChIKey: FSMWRSCFUQSCKK-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane?

The IUPAC name of ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane (CID 156812503) is ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane.

What is the SMILES notation for ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane?

The canonical SMILES for ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane is CC.CCC.Cc1ccc(C(=O)c2ccc(Oc3ccc4c(c3)CN3CN4Cc4cc(O)ccc43)cc2)cc1.

What is the InChIKey of ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane?

The InChIKey is FSMWRSCFUQSCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3.C3H8.C2H6/c1-19-2-4-20(5-3-19)29(33)21-6-9-25(10-7-21)34-26-11-13-28-23(15-26)17-31-18-30(28)16-22-14-24(32)8-12-27(22)31;1-3-2;1-2/h2-15,32H,16-18H2,1H3;3H2,1-2H3;1-2H3.

What are the key properties of ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane?

ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane has a molecular weight of 522.69 g/mol, XLogP of 8.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[4-[(13-hydroxy-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)oxy]phenyl]-(4-methylphenyl)methanone;propane is sourced from PubChem (CID 156812503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).