6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline

C27H23N3O3 — CID 118135003

IUPAC6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline
SMILESCOc1cc2cncc(Cc3ccc4cccc(OCc5ccncc5)c4n3)c2cc1OC
InChIInChI=1S/C27H23N3O3/c1-31-25-13-21-16-29-15-20(23(21)14-26(25)32-2)12-22-7-6-19-4-3-5-24(27(19)30-22)33-17-18-8-10-28-11-9-18/h3-11,13-16H,12,17H2,1-2H3
InChIKeySHFWPNPCYHNWNG-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.36
Rot. Bonds7

About 6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline

6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline (PubChem CID 118135003) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline
PubChem CID118135003
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline
SMILESCOc1cc2cncc(Cc3ccc4cccc(OCc5ccncc5)c4n3)c2cc1OC
InChIInChI=1S/C27H23N3O3/c1-31-25-13-21-16-29-15-20(23(21)14-26(25)32-2)12-22-7-6-19-4-3-5-24(27(19)30-22)33-17-18-8-10-28-11-9-18/h3-11,13-16H,12,17H2,1-2H3
InChIKeySHFWPNPCYHNWNG-UHFFFAOYSA-N
XLogP5.36
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline?
The IUPAC name of 6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline (CID 118135003) is 6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline?
The canonical SMILES for 6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline is COc1cc2cncc(Cc3ccc4cccc(OCc5ccncc5)c4n3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline?
The InChIKey is SHFWPNPCYHNWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-31-25-13-21-16-29-15-20(23(21)14-26(25)32-2)12-22-7-6-19-4-3-5-24(27(19)30-22)33-17-18-8-10-28-11-9-18/h3-11,13-16H,12,17H2,1-2H3.
What are the key properties of 6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline?
6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline has a molecular weight of 437.50 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[[8-(pyridin-4-ylmethoxy)quinolin-2-yl]methyl]isoquinoline is sourced from PubChem (CID 118135003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).