1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline

C23H22N2O2 — CID 74539056

IUPAC1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline
SMILESCCc1ncc(Cc2cc3ccccc3cn2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C23H22N2O2/c1-4-21-20-12-23(27-3)22(26-2)11-19(20)17(14-25-21)10-18-9-15-7-5-6-8-16(15)13-24-18/h5-9,11-14H,4,10H2,1-3H3
InChIKeyDHYJBOZFUNOTHZ-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.95
Rot. Bonds5

About 1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline

1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline (PubChem CID 74539056) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline
PubChem CID74539056
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline
SMILESCCc1ncc(Cc2cc3ccccc3cn2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C23H22N2O2/c1-4-21-20-12-23(27-3)22(26-2)11-19(20)17(14-25-21)10-18-9-15-7-5-6-8-16(15)13-24-18/h5-9,11-14H,4,10H2,1-3H3
InChIKeyDHYJBOZFUNOTHZ-UHFFFAOYSA-N
XLogP4.95
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline?
The IUPAC name of 1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline (CID 74539056) is 1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline?
The canonical SMILES for 1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline is CCc1ncc(Cc2cc3ccccc3cn2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline?
The InChIKey is DHYJBOZFUNOTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-4-21-20-12-23(27-3)22(26-2)11-19(20)17(14-25-21)10-18-9-15-7-5-6-8-16(15)13-24-18/h5-9,11-14H,4,10H2,1-3H3.
What are the key properties of 1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline?
1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline has a molecular weight of 358.44 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(isoquinolin-3-ylmethyl)-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 74539056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).