N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol

C₄₃H₄₉ClN₄O₃ — CID 144706485

About N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol

N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol (PubChem CID 144706485) has the molecular formula C₄₃H₄₉ClN₄O₃ and a molecular weight of 705.34 g/mol. Its IUPAC name is N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol.

Molecular Properties

• Compound Name: N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol
• PubChem CID: 144706485
• Molecular Formula: C₄₃H₄₉ClN₄O₃
• Molecular Weight: 705.34 g/mol
• Exact Mass: 704.35
• IUPAC Name: N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol
• SMILES: C=O.CNC(C)(C)C.CO.COc1ccc(CN(Cc2ccccc2)c2nc(Cl)c(-c3cncc(C)c3)c3cccc(-c4ccccc4)c23)cc1
• InChI: InChI=1S/C36H30ClN3O.C5H13N.CH4O.CH2O/c1-25-20-29(22-38-21-25)33-32-15-9-14-31(28-12-7-4-8-13-28)34(32)36(39-35(33)37)40(23-26-10-5-3-6-11-26)24-27-16-18-30(41-2)19-17-27;1-5(2,3)6-4;2*1-2/h3-22H,23-24H2,1-2H3;6H,1-4H3;2H,1H3;1H2
• InChIKey: JOZYIEMIKGYJQC-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.34
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol?

The IUPAC name of N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol (CID 144706485) is N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol.

What is the SMILES notation for N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol?

The canonical SMILES for N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol is C=O.CNC(C)(C)C.CO.COc1ccc(CN(Cc2ccccc2)c2nc(Cl)c(-c3cncc(C)c3)c3cccc(-c4ccccc4)c23)cc1.

What is the InChIKey of N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol?

The InChIKey is JOZYIEMIKGYJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClN3O.C5H13N.CH4O.CH2O/c1-25-20-29(22-38-21-25)33-32-15-9-14-31(28-12-7-4-8-13-28)34(32)36(39-35(33)37)40(23-26-10-5-3-6-11-26)24-27-16-18-30(41-2)19-17-27;1-5(2,3)6-4;2*1-2/h3-22H,23-24H2,1-2H3;6H,1-4H3;2H,1H3;1H2.

What are the key properties of N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol?

N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol has a molecular weight of 705.34 g/mol, XLogP of 9.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol is sourced from PubChem (CID 144706485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144706485 — identifiers, structure, computed properties (public domain)

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