ethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate

C21H25N3O5 — CID 142944533

IUPACethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccccc1C1CN(C)Cc2c(O)cc(O)cc21
InChIInChI=1S/C21H25N3O5/c1-3-29-20(27)10-22-21(28)23-18-7-5-4-6-14(18)16-11-24(2)12-17-15(16)8-13(25)9-19(17)26/h4-9,16,25-26H,3,10-12H2,1-2H3,(H2,22,23,28)
InChIKeyFHAHLZRGYXAPKS-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.36
Rot. Bonds5

About ethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate

ethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate (PubChem CID 142944533) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate
PubChem CID142944533
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nameethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccccc1C1CN(C)Cc2c(O)cc(O)cc21
InChIInChI=1S/C21H25N3O5/c1-3-29-20(27)10-22-21(28)23-18-7-5-4-6-14(18)16-11-24(2)12-17-15(16)8-13(25)9-19(17)26/h4-9,16,25-26H,3,10-12H2,1-2H3,(H2,22,23,28)
InChIKeyFHAHLZRGYXAPKS-UHFFFAOYSA-N
XLogP2.36
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate (CID 142944533) is ethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccccc1C1CN(C)Cc2c(O)cc(O)cc21.
What is the InChIKey of ethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate?
The InChIKey is FHAHLZRGYXAPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-3-29-20(27)10-22-21(28)23-18-7-5-4-6-14(18)16-11-24(2)12-17-15(16)8-13(25)9-19(17)26/h4-9,16,25-26H,3,10-12H2,1-2H3,(H2,22,23,28).
What are the key properties of ethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate?
ethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate has a molecular weight of 399.45 g/mol, XLogP of 2.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(6,8-dihydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]carbamoylamino]acetate is sourced from PubChem (CID 142944533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).