6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline

C23H22N2O2 — CID 74539338

IUPAC6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline
SMILESCCOc1cc2cncc(Cc3cnc4ccccc4c3)c2cc1OCC
InChIInChI=1S/C23H22N2O2/c1-3-26-22-11-19-15-24-14-18(20(19)12-23(22)27-4-2)10-16-9-17-7-5-6-8-21(17)25-13-16/h5-9,11-15H,3-4,10H2,1-2H3
InChIKeyTXDVANKJMVJTSI-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.17
Rot. Bonds6

About 6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline

6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline (PubChem CID 74539338) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline.

Molecular Properties

Compound Name6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline
PubChem CID74539338
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline
SMILESCCOc1cc2cncc(Cc3cnc4ccccc4c3)c2cc1OCC
InChIInChI=1S/C23H22N2O2/c1-3-26-22-11-19-15-24-14-18(20(19)12-23(22)27-4-2)10-16-9-17-7-5-6-8-21(17)25-13-16/h5-9,11-15H,3-4,10H2,1-2H3
InChIKeyTXDVANKJMVJTSI-UHFFFAOYSA-N
XLogP5.17
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline?
The IUPAC name of 6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline (CID 74539338) is 6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline.
What is the SMILES notation for 6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline?
The canonical SMILES for 6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline is CCOc1cc2cncc(Cc3cnc4ccccc4c3)c2cc1OCC.
What is the InChIKey of 6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline?
The InChIKey is TXDVANKJMVJTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-3-26-22-11-19-15-24-14-18(20(19)12-23(22)27-4-2)10-16-9-17-7-5-6-8-21(17)25-13-16/h5-9,11-15H,3-4,10H2,1-2H3.
What are the key properties of 6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline?
6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline has a molecular weight of 358.44 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-4-(quinolin-3-ylmethyl)isoquinoline is sourced from PubChem (CID 74539338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).