2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone

C28H24N8O2 — CID 146327819

About 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone (PubChem CID 146327819) has the molecular formula C28H24N8O2 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone.

Molecular Properties

• Compound Name: 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone
• PubChem CID: 146327819
• Molecular Formula: C28H24N8O2
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone
• SMILES: Cc1ccc2c(c1)CN(C(=O)C(c1ccccc1)n1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2
• InChI: InChI=1S/C28H24N8O2/c1-17-9-10-18-11-12-34(16-20(18)14-17)27(37)23(19-6-3-2-4-7-19)35-26-21(15-30-35)25-31-24(22-8-5-13-38-22)33-36(25)28(29)32-26/h2-10,13-15,23H,11-12,16H2,1H3,(H2,29,32)
• InChIKey: UTJRPUFGPBECNP-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone?

The IUPAC name of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone (CID 146327819) is 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone.

What is the SMILES notation for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone?

The canonical SMILES for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone is Cc1ccc2c(c1)CN(C(=O)C(c1ccccc1)n1ncc3c1nc(N)n1nc(-c4ccco4)nc31)CC2.

What is the InChIKey of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone?

The InChIKey is UTJRPUFGPBECNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O2/c1-17-9-10-18-11-12-34(16-20(18)14-17)27(37)23(19-6-3-2-4-7-19)35-26-21(15-30-35)25-31-24(22-8-5-13-38-22)33-36(25)28(29)32-26/h2-10,13-15,23H,11-12,16H2,1H3,(H2,29,32).

What are the key properties of 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone?

2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone has a molecular weight of 504.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone is sourced from PubChem (CID 146327819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).