3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline

C25H16N2O2 — CID 129168801

IUPAC3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline
SMILESc1ccc2ncc(-c3ccc4cnc(-c5ccc6c(c5)OCO6)cc4c3)cc2c1
InChIInChI=1S/C25H16N2O2/c1-2-4-22-17(3-1)10-21(14-26-22)16-5-6-19-13-27-23(11-20(19)9-16)18-7-8-24-25(12-18)29-15-28-24/h1-14H,15H2
InChIKeyMJCQPEJHPONXKP-UHFFFAOYSA-N
MW376.42 g/mol
LogP5.85
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline

3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline (PubChem CID 129168801) has the molecular formula C25H16N2O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline
PubChem CID129168801
Molecular FormulaC25H16N2O2
Molecular Weight376.42 g/mol
Exact Mass376.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline
SMILESc1ccc2ncc(-c3ccc4cnc(-c5ccc6c(c5)OCO6)cc4c3)cc2c1
InChIInChI=1S/C25H16N2O2/c1-2-4-22-17(3-1)10-21(14-26-22)16-5-6-19-13-27-23(11-20(19)9-16)18-7-8-24-25(12-18)29-15-28-24/h1-14H,15H2
InChIKeyMJCQPEJHPONXKP-UHFFFAOYSA-N
XLogP5.85
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline (CID 129168801) is 3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline is c1ccc2ncc(-c3ccc4cnc(-c5ccc6c(c5)OCO6)cc4c3)cc2c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline?
The InChIKey is MJCQPEJHPONXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O2/c1-2-4-22-17(3-1)10-21(14-26-22)16-5-6-19-13-27-23(11-20(19)9-16)18-7-8-24-25(12-18)29-15-28-24/h1-14H,15H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline?
3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline has a molecular weight of 376.42 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-quinolin-3-ylisoquinoline is sourced from PubChem (CID 129168801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).