ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate

C26H34N2O3 — CID 70497821

IUPACethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(C)(C)CC(c1cc(N3CCOCC3)ccc1CC)N2
InChIInChI=1S/C26H34N2O3/c1-5-18-7-9-20(28-11-13-30-14-12-28)16-21(18)24-17-26(3,4)22-15-19(25(29)31-6-2)8-10-23(22)27-24/h7-10,15-16,24,27H,5-6,11-14,17H2,1-4H3
InChIKeyJOYAGUHOVKBWFS-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.10
Rot. Bonds5

About ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate

ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate (PubChem CID 70497821) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate
PubChem CID70497821
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Nameethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(C)(C)CC(c1cc(N3CCOCC3)ccc1CC)N2
InChIInChI=1S/C26H34N2O3/c1-5-18-7-9-20(28-11-13-30-14-12-28)16-21(18)24-17-26(3,4)22-15-19(25(29)31-6-2)8-10-23(22)27-24/h7-10,15-16,24,27H,5-6,11-14,17H2,1-4H3
InChIKeyJOYAGUHOVKBWFS-UHFFFAOYSA-N
XLogP5.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate (CID 70497821) is ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate is CCOC(=O)c1ccc2c(c1)C(C)(C)CC(c1cc(N3CCOCC3)ccc1CC)N2.
What is the InChIKey of ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is JOYAGUHOVKBWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-5-18-7-9-20(28-11-13-30-14-12-28)16-21(18)24-17-26(3,4)22-15-19(25(29)31-6-2)8-10-23(22)27-24/h7-10,15-16,24,27H,5-6,11-14,17H2,1-4H3.
What are the key properties of ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate?
ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 422.57 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethyl-5-morpholin-4-ylphenyl)-4,4-dimethyl-2,3-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 70497821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).