diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

C26H26N2O5 — CID 175969615

IUPACdiethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C(=O)Nc2cnc3ccccc3c2)C1
InChIInChI=1S/C26H26N2O5/c1-3-32-24(30)26(25(31)33-4-2)14-18-10-5-7-11-20(18)21(15-26)23(29)28-19-13-17-9-6-8-12-22(17)27-16-19/h5-13,16,21H,3-4,14-15H2,1-2H3,(H,28,29)
InChIKeyDCDICIFKWIHXBU-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.02
Rot. Bonds6

About diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 175969615) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID175969615
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Namediethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C(=O)Nc2cnc3ccccc3c2)C1
InChIInChI=1S/C26H26N2O5/c1-3-32-24(30)26(25(31)33-4-2)14-18-10-5-7-11-20(18)21(15-26)23(29)28-19-13-17-9-6-8-12-22(17)27-16-19/h5-13,16,21H,3-4,14-15H2,1-2H3,(H,28,29)
InChIKeyDCDICIFKWIHXBU-UHFFFAOYSA-N
XLogP4.02
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 175969615) is diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2ccccc2C(C(=O)Nc2cnc3ccccc3c2)C1.
What is the InChIKey of diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is DCDICIFKWIHXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-3-32-24(30)26(25(31)33-4-2)14-18-10-5-7-11-20(18)21(15-26)23(29)28-19-13-17-9-6-8-12-22(17)27-16-19/h5-13,16,21H,3-4,14-15H2,1-2H3,(H,28,29).
What are the key properties of diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 446.50 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(quinolin-3-ylcarbamoyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 175969615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).