10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C35H25N3 — CID 147231749

About 10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 147231749) has the molecular formula C35H25N3 and a molecular weight of 487.61 g/mol. Its IUPAC name is 10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 147231749
• Molecular Formula: C35H25N3
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.20
• IUPAC Name: 10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: CC1(C)c2ccccc2-n2c3ncccc3c3cc(-c4cccc(-c5nccc6ccccc56)c4)cc1c32
• InChI: InChI=1S/C35H25N3/c1-35(2)29-14-5-6-15-31(29)38-33-28(27-13-8-17-37-34(27)38)20-25(21-30(33)35)23-10-7-11-24(19-23)32-26-12-4-3-9-22(26)16-18-36-32/h3-21H,1-2H3
• InChIKey: PMCXYWLIRKWSKB-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 147231749) is 10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is CC1(C)c2ccccc2-n2c3ncccc3c3cc(-c4cccc(-c5nccc6ccccc56)c4)cc1c32.

What is the InChIKey of 10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is PMCXYWLIRKWSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3/c1-35(2)29-14-5-6-15-31(29)38-33-28(27-13-8-17-37-34(27)38)20-25(21-30(33)35)23-10-7-11-24(19-23)32-26-12-4-3-9-22(26)16-18-36-32/h3-21H,1-2H3.

What are the key properties of 10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 487.61 g/mol, XLogP of 8.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 147231749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).