1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline

C28H30N2O2 — CID 74539126

IUPAC1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline
SMILESCOc1cc2c(Cc3ccc4nc(C)ccc4c3)cnc(C3CCCCC3)c2cc1OC
InChIInChI=1S/C28H30N2O2/c1-18-9-11-21-13-19(10-12-25(21)30-18)14-22-17-29-28(20-7-5-4-6-8-20)24-16-27(32-3)26(31-2)15-23(22)24/h9-13,15-17,20H,4-8,14H2,1-3H3
InChIKeyLFSRGKNYNZVCDT-UHFFFAOYSA-N
MW426.56 g/mol
LogP6.75
Rot. Bonds5

About 1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline

1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline (PubChem CID 74539126) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline.

Molecular Properties

Compound Name1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline
PubChem CID74539126
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline
SMILESCOc1cc2c(Cc3ccc4nc(C)ccc4c3)cnc(C3CCCCC3)c2cc1OC
InChIInChI=1S/C28H30N2O2/c1-18-9-11-21-13-19(10-12-25(21)30-18)14-22-17-29-28(20-7-5-4-6-8-20)24-16-27(32-3)26(31-2)15-23(22)24/h9-13,15-17,20H,4-8,14H2,1-3H3
InChIKeyLFSRGKNYNZVCDT-UHFFFAOYSA-N
XLogP6.75
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline?
The IUPAC name of 1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline (CID 74539126) is 1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline.
What is the SMILES notation for 1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline?
The canonical SMILES for 1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline is COc1cc2c(Cc3ccc4nc(C)ccc4c3)cnc(C3CCCCC3)c2cc1OC.
What is the InChIKey of 1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline?
The InChIKey is LFSRGKNYNZVCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-18-9-11-21-13-19(10-12-25(21)30-18)14-22-17-29-28(20-7-5-4-6-8-20)24-16-27(32-3)26(31-2)15-23(22)24/h9-13,15-17,20H,4-8,14H2,1-3H3.
What are the key properties of 1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline?
1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline has a molecular weight of 426.56 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6,7-dimethoxy-4-[(2-methylquinolin-6-yl)methyl]isoquinoline is sourced from PubChem (CID 74539126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).