4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline

C21H17ClN2O2 — CID 74539412

IUPAC4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline
SMILESCOc1cc2cncc(Cc3cc4ccccc4nc3Cl)c2cc1OC
InChIInChI=1S/C21H17ClN2O2/c1-25-19-9-16-12-23-11-15(17(16)10-20(19)26-2)8-14-7-13-5-3-4-6-18(13)24-21(14)22/h3-7,9-12H,8H2,1-2H3
InChIKeyLUHRJTCZTBMBGB-UHFFFAOYSA-N
MW364.83 g/mol
LogP5.04
Rot. Bonds4

About 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline

4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline (PubChem CID 74539412) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline
PubChem CID74539412
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline
SMILESCOc1cc2cncc(Cc3cc4ccccc4nc3Cl)c2cc1OC
InChIInChI=1S/C21H17ClN2O2/c1-25-19-9-16-12-23-11-15(17(16)10-20(19)26-2)8-14-7-13-5-3-4-6-18(13)24-21(14)22/h3-7,9-12H,8H2,1-2H3
InChIKeyLUHRJTCZTBMBGB-UHFFFAOYSA-N
XLogP5.04
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.83
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline?
The IUPAC name of 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline (CID 74539412) is 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline?
The canonical SMILES for 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline is COc1cc2cncc(Cc3cc4ccccc4nc3Cl)c2cc1OC.
What is the InChIKey of 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline?
The InChIKey is LUHRJTCZTBMBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c1-25-19-9-16-12-23-11-15(17(16)10-20(19)26-2)8-14-7-13-5-3-4-6-18(13)24-21(14)22/h3-7,9-12H,8H2,1-2H3.
What are the key properties of 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline?
4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline has a molecular weight of 364.83 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroquinolin-3-yl)methyl]-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 74539412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).