6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine

C28H24N4 — CID 71617803

IUPAC6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine
SMILESCc1cc(-c2ccc(CNc3nccc4cc(-c5ccnc(C)c5)ccc34)cc2)ccn1
InChIInChI=1S/C28H24N4/c1-19-15-24(9-12-29-19)22-5-3-21(4-6-22)18-32-28-27-8-7-23(17-26(27)11-14-31-28)25-10-13-30-20(2)16-25/h3-17H,18H2,1-2H3,(H,31,32)
InChIKeyVMMLAKDPLRZVSW-UHFFFAOYSA-N
MW416.53 g/mol
LogP6.59
Rot. Bonds5

About 6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine

6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine (PubChem CID 71617803) has the molecular formula C28H24N4 and a molecular weight of 416.53 g/mol. Its IUPAC name is 6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine
PubChem CID71617803
Molecular FormulaC28H24N4
Molecular Weight416.53 g/mol
Exact Mass416.20
IUPAC Name6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine
SMILESCc1cc(-c2ccc(CNc3nccc4cc(-c5ccnc(C)c5)ccc34)cc2)ccn1
InChIInChI=1S/C28H24N4/c1-19-15-24(9-12-29-19)22-5-3-21(4-6-22)18-32-28-27-8-7-23(17-26(27)11-14-31-28)25-10-13-30-20(2)16-25/h3-17H,18H2,1-2H3,(H,31,32)
InChIKeyVMMLAKDPLRZVSW-UHFFFAOYSA-N
XLogP6.59
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine?
The IUPAC name of 6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine (CID 71617803) is 6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine.
What is the SMILES notation for 6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine?
The canonical SMILES for 6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine is Cc1cc(-c2ccc(CNc3nccc4cc(-c5ccnc(C)c5)ccc34)cc2)ccn1.
What is the InChIKey of 6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine?
The InChIKey is VMMLAKDPLRZVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4/c1-19-15-24(9-12-29-19)22-5-3-21(4-6-22)18-32-28-27-8-7-23(17-26(27)11-14-31-28)25-10-13-30-20(2)16-25/h3-17H,18H2,1-2H3,(H,31,32).
What are the key properties of 6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine?
6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine has a molecular weight of 416.53 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-4-pyridinyl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]isoquinolin-1-amine is sourced from PubChem (CID 71617803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).