4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline

C33H29N3 — CID 134512307

IUPAC4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline
SMILESCc1cc(CCc2cc(CCc3cc(C)c4ccccc4n3)c3cccnc3c2)c2ccncc2c1
InChIInChI=1S/C33H29N3/c1-22-16-25(30-13-15-34-21-27(30)17-22)10-9-24-19-26(31-7-5-14-35-33(31)20-24)11-12-28-18-23(2)29-6-3-4-8-32(29)36-28/h3-8,13-21H,9-12H2,1-2H3
InChIKeyDWUTVBSJMZKPLK-UHFFFAOYSA-N
MW467.62 g/mol
LogP7.52
Rot. Bonds6

About 4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline

4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline (PubChem CID 134512307) has the molecular formula C33H29N3 and a molecular weight of 467.62 g/mol. Its IUPAC name is 4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline.

Molecular Properties

Compound Name4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline
PubChem CID134512307
Molecular FormulaC33H29N3
Molecular Weight467.62 g/mol
Exact Mass467.24
IUPAC Name4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline
SMILESCc1cc(CCc2cc(CCc3cc(C)c4ccccc4n3)c3cccnc3c2)c2ccncc2c1
InChIInChI=1S/C33H29N3/c1-22-16-25(30-13-15-34-21-27(30)17-22)10-9-24-19-26(31-7-5-14-35-33(31)20-24)11-12-28-18-23(2)29-6-3-4-8-32(29)36-28/h3-8,13-21H,9-12H2,1-2H3
InChIKeyDWUTVBSJMZKPLK-UHFFFAOYSA-N
XLogP7.52
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline?
The IUPAC name of 4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline (CID 134512307) is 4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline.
What is the SMILES notation for 4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline?
The canonical SMILES for 4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline is Cc1cc(CCc2cc(CCc3cc(C)c4ccccc4n3)c3cccnc3c2)c2ccncc2c1.
What is the InChIKey of 4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline?
The InChIKey is DWUTVBSJMZKPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3/c1-22-16-25(30-13-15-34-21-27(30)17-22)10-9-24-19-26(31-7-5-14-35-33(31)20-24)11-12-28-18-23(2)29-6-3-4-8-32(29)36-28/h3-8,13-21H,9-12H2,1-2H3.
What are the key properties of 4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline?
4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline has a molecular weight of 467.62 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[7-[2-(7-methylisoquinolin-5-yl)ethyl]quinolin-5-yl]ethyl]quinoline is sourced from PubChem (CID 134512307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).