9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene

C33H29N3S — CID 147206867

About 9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene

9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene (PubChem CID 147206867) has the molecular formula C33H29N3S and a molecular weight of 499.68 g/mol. Its IUPAC name is 9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene.

Molecular Properties

• Compound Name: 9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene
• PubChem CID: 147206867
• Molecular Formula: C33H29N3S
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.21
• IUPAC Name: 9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene
• SMILES: Cc1ncc(-c2ccc3cc(-c4ccc5c6c(c7ccsc7c5c4)N=C(C(C)C)CCC6)ccc3c2)[nH]1
• InChI: InChI=1S/C33H29N3S/c1-19(2)30-6-4-5-27-26-12-11-24(17-29(26)33-28(13-14-37-33)32(27)36-30)22-7-8-23-16-25(10-9-21(23)15-22)31-18-34-20(3)35-31/h7-19H,4-6H2,1-3H3,(H,34,35)
• InChIKey: CELDPHMVGSGMSZ-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 41.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene?

The IUPAC name of 9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene (CID 147206867) is 9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene.

What is the SMILES notation for 9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene?

The canonical SMILES for 9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene is Cc1ncc(-c2ccc3cc(-c4ccc5c6c(c7ccsc7c5c4)N=C(C(C)C)CCC6)ccc3c2)[nH]1.

What is the InChIKey of 9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene?

The InChIKey is CELDPHMVGSGMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3S/c1-19(2)30-6-4-5-27-26-12-11-24(17-29(26)33-28(13-14-37-33)32(27)36-30)22-7-8-23-16-25(10-9-21(23)15-22)31-18-34-20(3)35-31/h7-19H,4-6H2,1-3H3,(H,34,35).

What are the key properties of 9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene?

9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene has a molecular weight of 499.68 g/mol, XLogP of 9.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-(2-methyl-1H-imidazol-5-yl)naphthalen-2-yl]-17-propan-2-yl-5-thia-18-azatetracyclo[11.5.0.02,6.07,12]octadeca-1(13),2(6),3,7(12),8,10,17-heptaene is sourced from PubChem (CID 147206867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).