3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C16H21NO6 — CID 83956857

IUPAC3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCCC1Cc2c(c(OC)cc(C(=O)O)c2OC)CN1C(=O)OC
InChIInChI=1S/C16H21NO6/c1-5-9-6-10-12(8-17(9)16(20)23-4)13(21-2)7-11(15(18)19)14(10)22-3/h7,9H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyPTTALEMYFWLWAN-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.31
Rot. Bonds4

About 3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 83956857) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID83956857
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCCC1Cc2c(c(OC)cc(C(=O)O)c2OC)CN1C(=O)OC
InChIInChI=1S/C16H21NO6/c1-5-9-6-10-12(8-17(9)16(20)23-4)13(21-2)7-11(15(18)19)14(10)22-3/h7,9H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyPTTALEMYFWLWAN-UHFFFAOYSA-N
XLogP2.31
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 83956857) is 3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is CCC1Cc2c(c(OC)cc(C(=O)O)c2OC)CN1C(=O)OC.
What is the InChIKey of 3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is PTTALEMYFWLWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-5-9-6-10-12(8-17(9)16(20)23-4)13(21-2)7-11(15(18)19)14(10)22-3/h7,9H,5-6,8H2,1-4H3,(H,18,19).
What are the key properties of 3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,8-dimethoxy-2-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 83956857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).