2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid

C20H22N2O5 — CID 122055916

IUPAC2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)c1cc(C(=O)O)ccn1)CC2
InChIInChI=1S/C20H22N2O5/c1-3-26-17-10-13-6-8-22(12-15(13)11-18(17)27-4-2)19(23)16-9-14(20(24)25)5-7-21-16/h5,7,9-11H,3-4,6,8,12H2,1-2H3,(H,24,25)
InChIKeyHNQWZPLZJMBAHI-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.78
Rot. Bonds6

About 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid

2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid (PubChem CID 122055916) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid
PubChem CID122055916
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)c1cc(C(=O)O)ccn1)CC2
InChIInChI=1S/C20H22N2O5/c1-3-26-17-10-13-6-8-22(12-15(13)11-18(17)27-4-2)19(23)16-9-14(20(24)25)5-7-21-16/h5,7,9-11H,3-4,6,8,12H2,1-2H3,(H,24,25)
InChIKeyHNQWZPLZJMBAHI-UHFFFAOYSA-N
XLogP2.78
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-pyridinyl)methanone
CID 41310564
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24550579
1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 8531625
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-diethylpyridine-4-carboxamide
CID 109087887
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18271747
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 134034104
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055264
4-[(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021420
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-nitrophenyl)methanone
CID 24516012

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid (CID 122055916) is 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid is CCOc1cc2c(cc1OCC)CN(C(=O)c1cc(C(=O)O)ccn1)CC2.
What is the InChIKey of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid?
The InChIKey is HNQWZPLZJMBAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-26-17-10-13-6-8-22(12-15(13)11-18(17)27-4-2)19(23)16-9-14(20(24)25)5-7-21-16/h5,7,9-11H,3-4,6,8,12H2,1-2H3,(H,24,25).
What are the key properties of 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid?
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 122055916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).