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

IUPACN-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol
SMILESC=O.CNC(C)(C)C.CO.COc1ccc(CN(Cc2ccccc2)c2nc(Cl)c(-c3cncc(C)c3)c3cccc(-c4ccccc4)c23)cc1
InChIInChI=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
InChIKeyJOZYIEMIKGYJQC-UHFFFAOYSA-N
MW705.34 g/mol
LogP9.57
Rot. Bonds8

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 NameN-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol
PubChem CID144706485
Molecular FormulaC43H49ClN4O3
Molecular Weight705.34 g/mol
Exact Mass704.35
IUPAC NameN-benzyl-3-chloro-N-[(4-methoxyphenyl)methyl]-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine;N,2-dimethylpropan-2-amine;formaldehyde;methanol
SMILESC=O.CNC(C)(C)C.CO.COc1ccc(CN(Cc2ccccc2)c2nc(Cl)c(-c3cncc(C)c3)c3cccc(-c4ccccc4)c23)cc1
InChIInChI=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
InChIKeyJOZYIEMIKGYJQC-UHFFFAOYSA-N
XLogP9.57
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.34
LogP ≤ 59.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylamino)-3-pyridinyl]-8-phenylisoquinoline-3-carbonitrile;ethane;formaldehyde;methanol
CID 144706483
N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine
CID 144706407
1-[benzyl-[(4-methoxyphenyl)methyl]amino]-4-[5-(tert-butylsulfamoyl)-3-pyridinyl]-8-phenylisoquinoline-3-carboxamide;5-[1-[benzyl-[(4-methoxyphenyl)methyl]amino]-3-cyano-8-phenylisoquinolin-4-yl]-N-tert-butylpyridine-3-sulfonamide
CID 159594939
N,2-dimethylpropan-2-amine;ethane;formaldehyde;methanol;4-(5-methyl-3-pyridinyl)-3-methylsulfanyl-8-phenyl-N-(1-phenylethyl)isoquinolin-1-amine
CID 144706441
4-(5-amino-3-pyridinyl)-N-benzyl-3-methyl-8-phenylisoquinolin-1-amine
CID 144706489
N-(2,2-dimethylpropyl)-4-methoxy-N-[(4-phenylphenyl)methyl]aniline
CID 138519701
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
CID 144706411
3-[benzyl-[2-(4-methoxyphenyl)quinazolin-4-yl]amino]propanoic acid
CID 42809427
2-chloro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylthieno[2,3-b]pyrazin-3-amine
CID 172629555
6-chloro-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-amine
CID 59548404
4-methoxy-N-(2-methylpropyl)-N-[(4-phenylphenyl)methyl]aniline
CID 154621372

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).