5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene

C40H24N2 — CID 139567453

About 5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene

5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene (PubChem CID 139567453) has the molecular formula C40H24N2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene.

Molecular Properties

• Compound Name: 5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene
• PubChem CID: 139567453
• Molecular Formula: C40H24N2
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.19
• IUPAC Name: 5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene
• SMILES: CC12c3ccccc3-c3nc4ccc5ccccc5c4c(c31)-c1ccc(-c3cc4ccccc4cn3)c3cccc2c13
• InChI: InChI=1S/C40H24N2/c1-40-31-15-7-6-13-29(31)39-38(40)37(36-26-12-5-4-9-23(26)17-20-33(36)42-39)30-19-18-27(28-14-8-16-32(40)35(28)30)34-21-24-10-2-3-11-25(24)22-41-34/h2-22H,1H3
• InChIKey: HDCWDNQQNBHKND-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene?

The IUPAC name of 5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene (CID 139567453) is 5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene.

What is the SMILES notation for 5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene?

The canonical SMILES for 5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene is CC12c3ccccc3-c3nc4ccc5ccccc5c4c(c31)-c1ccc(-c3cc4ccccc4cn3)c3cccc2c13.

What is the InChIKey of 5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene?

The InChIKey is HDCWDNQQNBHKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2/c1-40-31-15-7-6-13-29(31)39-38(40)37(36-26-12-5-4-9-23(26)17-20-33(36)42-39)30-19-18-27(28-14-8-16-32(40)35(28)30)34-21-24-10-2-3-11-25(24)22-41-34/h2-22H,1H3.

What are the key properties of 5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene?

5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene has a molecular weight of 532.65 g/mol, XLogP of 10.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isoquinolin-3-yl-11-methyl-19-azaoctacyclo[16.11.1.12,6.011,30.012,17.020,29.023,28.010,31]hentriaconta-1(30),2(31),3,5,7,9,12,14,16,18,20(29),21,23,25,27-pentadecaene is sourced from PubChem (CID 139567453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).