1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline

C26H28N2O2 — CID 74539873

IUPAC1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline
SMILESCCCCc1ncc(Cc2cnc3cc(C)ccc3c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C26H28N2O2/c1-5-6-7-23-22-14-26(30-4)25(29-3)13-21(22)20(16-28-23)12-18-11-19-9-8-17(2)10-24(19)27-15-18/h8-11,13-16H,5-7,12H2,1-4H3
InChIKeyBCUBWAWHYGUJFH-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.04
Rot. Bonds7

About 1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline

1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline (PubChem CID 74539873) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline.

Molecular Properties

Compound Name1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline
PubChem CID74539873
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline
SMILESCCCCc1ncc(Cc2cnc3cc(C)ccc3c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C26H28N2O2/c1-5-6-7-23-22-14-26(30-4)25(29-3)13-21(22)20(16-28-23)12-18-11-19-9-8-17(2)10-24(19)27-15-18/h8-11,13-16H,5-7,12H2,1-4H3
InChIKeyBCUBWAWHYGUJFH-UHFFFAOYSA-N
XLogP6.04
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline?
The IUPAC name of 1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline (CID 74539873) is 1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline.
What is the SMILES notation for 1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline?
The canonical SMILES for 1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline is CCCCc1ncc(Cc2cnc3cc(C)ccc3c2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline?
The InChIKey is BCUBWAWHYGUJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-5-6-7-23-22-14-26(30-4)25(29-3)13-21(22)20(16-28-23)12-18-11-19-9-8-17(2)10-24(19)27-15-18/h8-11,13-16H,5-7,12H2,1-4H3.
What are the key properties of 1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline?
1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline has a molecular weight of 400.52 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6,7-dimethoxy-4-[(7-methylquinolin-3-yl)methyl]isoquinoline is sourced from PubChem (CID 74539873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).