ethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H23NO2 — CID 24901533

IUPACethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1Cc2c(ccc(C)c2C)C(c2ccccc2)C1
InChIInChI=1S/C20H23NO2/c1-4-23-20(22)21-12-18-15(3)14(2)10-11-17(18)19(13-21)16-8-6-5-7-9-16/h5-11,19H,4,12-13H2,1-3H3
InChIKeyPCFSYCHAIKWSDT-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.41
Rot. Bonds2

About ethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 24901533) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID24901533
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nameethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1Cc2c(ccc(C)c2C)C(c2ccccc2)C1
InChIInChI=1S/C20H23NO2/c1-4-23-20(22)21-12-18-15(3)14(2)10-11-17(18)19(13-21)16-8-6-5-7-9-16/h5-11,19H,4,12-13H2,1-3H3
InChIKeyPCFSYCHAIKWSDT-UHFFFAOYSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 24901533) is ethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1Cc2c(ccc(C)c2C)C(c2ccccc2)C1.
What is the InChIKey of ethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PCFSYCHAIKWSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-4-23-20(22)21-12-18-15(3)14(2)10-11-17(18)19(13-21)16-8-6-5-7-9-16/h5-11,19H,4,12-13H2,1-3H3.
What are the key properties of ethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,8-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 24901533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).