15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C34H21N3 — CID 139516478

About 15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 139516478) has the molecular formula C34H21N3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 139516478
• Molecular Formula: C34H21N3
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.17
• IUPAC Name: 15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• SMILES: c1ccc2c(c1)-c1ccccc1-n1c(-c3ccc(-c4nccc5ccccc45)cc3)nc3cccc-2c31
• InChI: InChI=1S/C34H21N3/c1-2-9-25-22(8-1)20-21-35-32(25)23-16-18-24(19-17-23)34-36-30-14-7-13-29-27-11-4-3-10-26(27)28-12-5-6-15-31(28)37(34)33(29)30/h1-21H
• InChIKey: FLOAKTHJWCKPJT-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 139516478) is 15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is c1ccc2c(c1)-c1ccccc1-n1c(-c3ccc(-c4nccc5ccccc45)cc3)nc3cccc-2c31.

What is the InChIKey of 15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is FLOAKTHJWCKPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N3/c1-2-9-25-22(8-1)20-21-35-32(25)23-16-18-24(19-17-23)34-36-30-14-7-13-29-27-11-4-3-10-26(27)28-12-5-6-15-31(28)37(34)33(29)30/h1-21H.

What are the key properties of 15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 471.56 g/mol, XLogP of 8.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 139516478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).