ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H26N2O4 — CID 25013883

IUPACethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)CNc1ccc(-c2ccccc2)c2c1CN(C(=O)OCC)CC2
InChIInChI=1S/C22H26N2O4/c1-3-27-21(25)14-23-20-11-10-17(16-8-6-5-7-9-16)18-12-13-24(15-19(18)20)22(26)28-4-2/h5-11,23H,3-4,12-15H2,1-2H3
InChIKeyJPKKRLPIWZBZCL-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.84
Rot. Bonds6

About ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 25013883) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID25013883
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)CNc1ccc(-c2ccccc2)c2c1CN(C(=O)OCC)CC2
InChIInChI=1S/C22H26N2O4/c1-3-27-21(25)14-23-20-11-10-17(16-8-6-5-7-9-16)18-12-13-24(15-19(18)20)22(26)28-4-2/h5-11,23H,3-4,12-15H2,1-2H3
InChIKeyJPKKRLPIWZBZCL-UHFFFAOYSA-N
XLogP3.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 25013883) is ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)CNc1ccc(-c2ccccc2)c2c1CN(C(=O)OCC)CC2.
What is the InChIKey of ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JPKKRLPIWZBZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-3-27-21(25)14-23-20-11-10-17(16-8-6-5-7-9-16)18-12-13-24(15-19(18)20)22(26)28-4-2/h5-11,23H,3-4,12-15H2,1-2H3.
What are the key properties of ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2-ethoxy-2-oxoethyl)amino]-5-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 25013883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).