7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C18H25NO6 — CID 139399567

IUPAC7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCOc1cc2c(cc1OC)CCN(C(=O)OC(C)(C)C)C2C(=O)O
InChIInChI=1S/C18H25NO6/c1-6-24-14-10-12-11(9-13(14)23-5)7-8-19(15(12)16(20)21)17(22)25-18(2,3)4/h9-10,15H,6-8H2,1-5H3,(H,20,21)
InChIKeyJUNMSNYIPNAFJV-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.01
Rot. Bonds4

About 7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 139399567) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID139399567
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCCOc1cc2c(cc1OC)CCN(C(=O)OC(C)(C)C)C2C(=O)O
InChIInChI=1S/C18H25NO6/c1-6-24-14-10-12-11(9-13(14)23-5)7-8-19(15(12)16(20)21)17(22)25-18(2,3)4/h9-10,15H,6-8H2,1-5H3,(H,20,21)
InChIKeyJUNMSNYIPNAFJV-UHFFFAOYSA-N
XLogP3.01
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
tert-butyl (1R)-6,7-dimethoxy-1-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 134952659
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
tert-butyl 6-(aminomethyl)-1-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957231
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
tert-butyl (1S)-1-(3-decanoyloxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768333
tert-butyl (1S)-6-(2,2-dimethylpropanoyloxy)-7-methoxy-1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 56641069
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721811
2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 69059960

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 139399567) is 7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CCOc1cc2c(cc1OC)CCN(C(=O)OC(C)(C)C)C2C(=O)O.
What is the InChIKey of 7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is JUNMSNYIPNAFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-6-24-14-10-12-11(9-13(14)23-5)7-8-19(15(12)16(20)21)17(22)25-18(2,3)4/h9-10,15H,6-8H2,1-5H3,(H,20,21).
What are the key properties of 7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 139399567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).