N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine

C28H22ClN3 — CID 144706407

IUPACN-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine
SMILESCc1cncc(-c2c(Cl)nc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C28H22ClN3/c1-19-15-22(18-30-16-19)25-24-14-8-13-23(21-11-6-3-7-12-21)26(24)28(32-27(25)29)31-17-20-9-4-2-5-10-20/h2-16,18H,17H2,1H3,(H,31,32)
InChIKeyUIPLCWGSULVMCG-UHFFFAOYSA-N
MW435.96 g/mol
LogP7.54
Rot. Bonds5

About N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine

N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine (PubChem CID 144706407) has the molecular formula C28H22ClN3 and a molecular weight of 435.96 g/mol. Its IUPAC name is N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine.

Molecular Properties

Compound NameN-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine
PubChem CID144706407
Molecular FormulaC28H22ClN3
Molecular Weight435.96 g/mol
Exact Mass435.15
IUPAC NameN-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine
SMILESCc1cncc(-c2c(Cl)nc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C28H22ClN3/c1-19-15-22(18-30-16-19)25-24-14-8-13-23(21-11-6-3-7-12-21)26(24)28(32-27(25)29)31-17-20-9-4-2-5-10-20/h2-16,18H,17H2,1H3,(H,31,32)
InChIKeyUIPLCWGSULVMCG-UHFFFAOYSA-N
XLogP7.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide
CID 118659301
4-(5-amino-3-pyridinyl)-N-benzyl-3-methyl-8-phenylisoquinolin-1-amine
CID 144706489
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
4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
CID 144706411
N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide
CID 86270291
[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea
CID 86270485
N-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide
CID 118659283
2-chloro-N-[(4-ethylphenyl)methyl]-5-phenylquinazolin-4-amine
CID 88886946
4-(6-amino-3-pyridinyl)-N-benzyl-8-phenylphthalazin-1-amine
CID 86267455
N-benzyl-4-(5-methylsulfonyl-3-pyridinyl)-8-phenylphthalazin-1-amine;5-[4-[(2-methylphenyl)methylamino]-5-phenylphthalazin-1-yl]pyridine-3-sulfonamide;4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
CID 160673588
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
N-benzyl-6-(3-methylphenyl)pyrazin-2-amine
CID 140905455

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine?
The IUPAC name of N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine (CID 144706407) is N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine.
What is the SMILES notation for N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine?
The canonical SMILES for N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine is Cc1cncc(-c2c(Cl)nc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)c1.
What is the InChIKey of N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine?
The InChIKey is UIPLCWGSULVMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3/c1-19-15-22(18-30-16-19)25-24-14-8-13-23(21-11-6-3-7-12-21)26(24)28(32-27(25)29)31-17-20-9-4-2-5-10-20/h2-16,18H,17H2,1H3,(H,31,32).
What are the key properties of N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine?
N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine has a molecular weight of 435.96 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine is sourced from PubChem (CID 144706407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).