2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid

C29H28N2O3 — CID 126594048

IUPAC2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid
SMILESCc1cc2nccc(-c3ccccc3C(=O)O)c2c(C)c1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C29H28N2O3/c1-19-17-26-28(24(11-12-30-26)23-5-3-4-6-25(23)29(32)33)20(2)27(19)22-9-7-21(8-10-22)18-31-13-15-34-16-14-31/h3-12,17H,13-16,18H2,1-2H3,(H,32,33)
InChIKeyVWRBLYXRMIGEKU-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.72
Rot. Bonds5

About 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid

2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid (PubChem CID 126594048) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid
PubChem CID126594048
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid
SMILESCc1cc2nccc(-c3ccccc3C(=O)O)c2c(C)c1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C29H28N2O3/c1-19-17-26-28(24(11-12-30-26)23-5-3-4-6-25(23)29(32)33)20(2)27(19)22-9-7-21(8-10-22)18-31-13-15-34-16-14-31/h3-12,17H,13-16,18H2,1-2H3,(H,32,33)
InChIKeyVWRBLYXRMIGEKU-UHFFFAOYSA-N
XLogP5.72
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid?
The IUPAC name of 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid (CID 126594048) is 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid.
What is the SMILES notation for 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid?
The canonical SMILES for 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid is Cc1cc2nccc(-c3ccccc3C(=O)O)c2c(C)c1-c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid?
The InChIKey is VWRBLYXRMIGEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-19-17-26-28(24(11-12-30-26)23-5-3-4-6-25(23)29(32)33)20(2)27(19)22-9-7-21(8-10-22)18-31-13-15-34-16-14-31/h3-12,17H,13-16,18H2,1-2H3,(H,32,33).
What are the key properties of 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid?
2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid has a molecular weight of 452.55 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-6-[4-(morpholin-4-ylmethyl)phenyl]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 126594048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).