5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

C40H25N3O — CID 123621444

About 5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one (PubChem CID 123621444) has the molecular formula C40H25N3O and a molecular weight of 563.66 g/mol. Its IUPAC name is 5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one.

Molecular Properties

• Compound Name: 5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• PubChem CID: 123621444
• Molecular Formula: C40H25N3O
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.20
• IUPAC Name: 5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• SMILES: O=c1c2ccccc2c2nccc3c4cc(-c5ccc(-c6cc(Cc7ccccc7)c7ccccc7n6)cc5)ccc4n1c32
• InChI: InChI=1S/C40H25N3O/c44-40-33-12-5-4-11-31(33)38-39-32(20-21-41-38)34-23-28(18-19-37(34)43(39)40)26-14-16-27(17-15-26)36-24-29(22-25-8-2-1-3-9-25)30-10-6-7-13-35(30)42-36/h1-21,23-24H,22H2
• InChIKey: MJIXNHJSDKXBKM-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 47.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?

The IUPAC name of 5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one (CID 123621444) is 5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one.

What is the SMILES notation for 5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?

The canonical SMILES for 5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one is O=c1c2ccccc2c2nccc3c4cc(-c5ccc(-c6cc(Cc7ccccc7)c7ccccc7n6)cc5)ccc4n1c32.

What is the InChIKey of 5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?

The InChIKey is MJIXNHJSDKXBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3O/c44-40-33-12-5-4-11-31(33)38-39-32(20-21-41-38)34-23-28(18-19-37(34)43(39)40)26-14-16-27(17-15-26)36-24-29(22-25-8-2-1-3-9-25)30-10-6-7-13-35(30)42-36/h1-21,23-24H,22H2.

What are the key properties of 5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one?

5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one has a molecular weight of 563.66 g/mol, XLogP of 9.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-benzylquinolin-2-yl)phenyl]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one is sourced from PubChem (CID 123621444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).