1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid

C24H19NO4 — CID 66713235

IUPAC1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid
SMILESCc1nc(C(=O)O)c(OCc2ccccc2)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C24H19NO4/c1-16-21-14-19(29-18-10-6-3-7-11-18)12-13-20(21)23(22(25-16)24(26)27)28-15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,26,27)
InChIKeyQGMWHPJBFCXFLC-UHFFFAOYSA-N
MW385.42 g/mol
LogP5.61
Rot. Bonds6

About 1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid

1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid (PubChem CID 66713235) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid
PubChem CID66713235
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid
SMILESCc1nc(C(=O)O)c(OCc2ccccc2)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C24H19NO4/c1-16-21-14-19(29-18-10-6-3-7-11-18)12-13-20(21)23(22(25-16)24(26)27)28-15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,26,27)
InChIKeyQGMWHPJBFCXFLC-UHFFFAOYSA-N
XLogP5.61
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.42
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid?
The IUPAC name of 1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid (CID 66713235) is 1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid is Cc1nc(C(=O)O)c(OCc2ccccc2)c2ccc(Oc3ccccc3)cc12.
What is the InChIKey of 1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid?
The InChIKey is QGMWHPJBFCXFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c1-16-21-14-19(29-18-10-6-3-7-11-18)12-13-20(21)23(22(25-16)24(26)27)28-15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,26,27).
What are the key properties of 1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid?
1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-phenoxy-4-phenylmethoxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 66713235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).