3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline

C27H27NO3 — CID 56949568

IUPAC3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline
SMILESCOc1cc2nc(CCc3ccccc3)c(Cc3ccccc3)cc2c(OC)c1OC
InChIInChI=1S/C27H27NO3/c1-29-25-18-24-22(26(30-2)27(25)31-3)17-21(16-20-12-8-5-9-13-20)23(28-24)15-14-19-10-6-4-7-11-19/h4-13,17-18H,14-16H2,1-3H3
InChIKeyLIRBYQCGONHQQE-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.64
Rot. Bonds8

About 3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline

3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline (PubChem CID 56949568) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline.

Molecular Properties

Compound Name3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline
PubChem CID56949568
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline
SMILESCOc1cc2nc(CCc3ccccc3)c(Cc3ccccc3)cc2c(OC)c1OC
InChIInChI=1S/C27H27NO3/c1-29-25-18-24-22(26(30-2)27(25)31-3)17-21(16-20-12-8-5-9-13-20)23(28-24)15-14-19-10-6-4-7-11-19/h4-13,17-18H,14-16H2,1-3H3
InChIKeyLIRBYQCGONHQQE-UHFFFAOYSA-N
XLogP5.64
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline?
The IUPAC name of 3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline (CID 56949568) is 3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline.
What is the SMILES notation for 3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline?
The canonical SMILES for 3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline is COc1cc2nc(CCc3ccccc3)c(Cc3ccccc3)cc2c(OC)c1OC.
What is the InChIKey of 3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline?
The InChIKey is LIRBYQCGONHQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-29-25-18-24-22(26(30-2)27(25)31-3)17-21(16-20-12-8-5-9-13-20)23(28-24)15-14-19-10-6-4-7-11-19/h4-13,17-18H,14-16H2,1-3H3.
What are the key properties of 3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline?
3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline has a molecular weight of 413.52 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,6,7-trimethoxy-2-(2-phenylethyl)quinoline is sourced from PubChem (CID 56949568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).