ethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate

C29H28N2O3 — CID 70105631

IUPACethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccccc1CN1CCCc2cc(OCc3ccc4ccccc4n3)ccc21
InChIInChI=1S/C29H28N2O3/c1-2-33-29(32)26-11-5-3-9-23(26)19-31-17-7-10-22-18-25(15-16-28(22)31)34-20-24-14-13-21-8-4-6-12-27(21)30-24/h3-6,8-9,11-16,18H,2,7,10,17,19-20H2,1H3
InChIKeyLZXWHDRHLYABGF-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.94
Rot. Bonds7

About ethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate

ethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate (PubChem CID 70105631) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate
PubChem CID70105631
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Nameethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccccc1CN1CCCc2cc(OCc3ccc4ccccc4n3)ccc21
InChIInChI=1S/C29H28N2O3/c1-2-33-29(32)26-11-5-3-9-23(26)19-31-17-7-10-22-18-25(15-16-28(22)31)34-20-24-14-13-21-8-4-6-12-27(21)30-24/h3-6,8-9,11-16,18H,2,7,10,17,19-20H2,1H3
InChIKeyLZXWHDRHLYABGF-UHFFFAOYSA-N
XLogP5.94
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate (CID 70105631) is ethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate is CCOC(=O)c1ccccc1CN1CCCc2cc(OCc3ccc4ccccc4n3)ccc21.
What is the InChIKey of ethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate?
The InChIKey is LZXWHDRHLYABGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-2-33-29(32)26-11-5-3-9-23(26)19-31-17-7-10-22-18-25(15-16-28(22)31)34-20-24-14-13-21-8-4-6-12-27(21)30-24/h3-6,8-9,11-16,18H,2,7,10,17,19-20H2,1H3.
What are the key properties of ethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate?
ethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate has a molecular weight of 452.55 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzoate is sourced from PubChem (CID 70105631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).