6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine

C27H21ClN4 — CID 71617801

IUPAC6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine
SMILESCc1cc(-c2ccc(CNc3nccc4cc(-c5cccc(Cl)c5)ccc34)cn2)ccn1
InChIInChI=1S/C27H21ClN4/c1-18-13-23(10-11-29-18)26-8-5-19(16-31-26)17-32-27-25-7-6-21(14-22(25)9-12-30-27)20-3-2-4-24(28)15-20/h2-16H,17H2,1H3,(H,30,32)
InChIKeyUPCALICTIUYLIP-UHFFFAOYSA-N
MW436.95 g/mol
LogP6.93
Rot. Bonds5

About 6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine

6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine (PubChem CID 71617801) has the molecular formula C27H21ClN4 and a molecular weight of 436.95 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine
PubChem CID71617801
Molecular FormulaC27H21ClN4
Molecular Weight436.95 g/mol
Exact Mass436.15
IUPAC Name6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine
SMILESCc1cc(-c2ccc(CNc3nccc4cc(-c5cccc(Cl)c5)ccc34)cn2)ccn1
InChIInChI=1S/C27H21ClN4/c1-18-13-23(10-11-29-18)26-8-5-19(16-31-26)17-32-27-25-7-6-21(14-22(25)9-12-30-27)20-3-2-4-24(28)15-20/h2-16H,17H2,1H3,(H,30,32)
InChIKeyUPCALICTIUYLIP-UHFFFAOYSA-N
XLogP6.93
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.95
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine?
The IUPAC name of 6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine (CID 71617801) is 6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine.
What is the SMILES notation for 6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine?
The canonical SMILES for 6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine is Cc1cc(-c2ccc(CNc3nccc4cc(-c5cccc(Cl)c5)ccc34)cn2)ccn1.
What is the InChIKey of 6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine?
The InChIKey is UPCALICTIUYLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4/c1-18-13-23(10-11-29-18)26-8-5-19(16-31-26)17-32-27-25-7-6-21(14-22(25)9-12-30-27)20-3-2-4-24(28)15-20/h2-16H,17H2,1H3,(H,30,32).
What are the key properties of 6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine?
6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine has a molecular weight of 436.95 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine is sourced from PubChem (CID 71617801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).