6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid

C28H29N3O5 — CID 67520430

IUPAC6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid
SMILESCOc1cc2c(Oc3ccc4c(C(=O)O)cccc4c3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C28H29N3O5/c1-34-25-16-23-24(17-26(25)35-14-6-13-31-11-3-2-4-12-31)29-18-30-27(23)36-20-9-10-21-19(15-20)7-5-8-22(21)28(32)33/h5,7-10,15-18H,2-4,6,11-14H2,1H3,(H,32,33)
InChIKeyWYFKSIIQYCMXEO-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.54
Rot. Bonds9

About 6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid

6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid (PubChem CID 67520430) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid
PubChem CID67520430
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid
SMILESCOc1cc2c(Oc3ccc4c(C(=O)O)cccc4c3)ncnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C28H29N3O5/c1-34-25-16-23-24(17-26(25)35-14-6-13-31-11-3-2-4-12-31)29-18-30-27(23)36-20-9-10-21-19(15-20)7-5-8-22(21)28(32)33/h5,7-10,15-18H,2-4,6,11-14H2,1H3,(H,32,33)
InChIKeyWYFKSIIQYCMXEO-UHFFFAOYSA-N
XLogP5.54
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid?
The IUPAC name of 6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid (CID 67520430) is 6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid.
What is the SMILES notation for 6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid?
The canonical SMILES for 6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid is COc1cc2c(Oc3ccc4c(C(=O)O)cccc4c3)ncnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid?
The InChIKey is WYFKSIIQYCMXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-34-25-16-23-24(17-26(25)35-14-6-13-31-11-3-2-4-12-31)29-18-30-27(23)36-20-9-10-21-19(15-20)7-5-8-22(21)28(32)33/h5,7-10,15-18H,2-4,6,11-14H2,1H3,(H,32,33).
What are the key properties of 6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid?
6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]oxynaphthalene-1-carboxylic acid is sourced from PubChem (CID 67520430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).