1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline

C54H38N2O4 — CID 139122739

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline
SMILESc1ccc2c(-c3c(-c4ccc5c(c4)OCCO5)ccc4ccccc34)nccc2c1.c1ccc2c(-c3c(-c4ccc5c(c4)OCCO5)ccc4ccccc34)nccc2c1
InChIInChI=1S/2C27H19NO2/c2*1-3-7-21-18(5-1)9-11-22(20-10-12-24-25(17-20)30-16-15-29-24)26(21)27-23-8-4-2-6-19(23)13-14-28-27/h2*1-14,17H,15-16H2
InChIKeyPWDKMBWIZDRJAL-UHFFFAOYSA-N
MW778.91 g/mol
LogP12.99
Rot. Bonds4

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline (PubChem CID 139122739) has the molecular formula C54H38N2O4 and a molecular weight of 778.91 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline
PubChem CID139122739
Molecular FormulaC54H38N2O4
Molecular Weight778.91 g/mol
Exact Mass778.28
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline
SMILESc1ccc2c(-c3c(-c4ccc5c(c4)OCCO5)ccc4ccccc34)nccc2c1.c1ccc2c(-c3c(-c4ccc5c(c4)OCCO5)ccc4ccccc34)nccc2c1
InChIInChI=1S/2C27H19NO2/c2*1-3-7-21-18(5-1)9-11-22(20-10-12-24-25(17-20)30-16-15-29-24)26(21)27-23-8-4-2-6-19(23)13-14-28-27/h2*1-14,17H,15-16H2
InChIKeyPWDKMBWIZDRJAL-UHFFFAOYSA-N
XLogP12.99
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.91
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline (CID 139122739) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline is c1ccc2c(-c3c(-c4ccc5c(c4)OCCO5)ccc4ccccc34)nccc2c1.c1ccc2c(-c3c(-c4ccc5c(c4)OCCO5)ccc4ccccc34)nccc2c1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline?
The InChIKey is PWDKMBWIZDRJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H19NO2/c2*1-3-7-21-18(5-1)9-11-22(20-10-12-24-25(17-20)30-16-15-29-24)26(21)27-23-8-4-2-6-19(23)13-14-28-27/h2*1-14,17H,15-16H2.
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline has a molecular weight of 778.91 g/mol, XLogP of 12.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)naphthalen-1-yl]isoquinoline is sourced from PubChem (CID 139122739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).