methyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate

C17H16N2O3 — CID 46487789

IUPACmethyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C17H16N2O3/c1-22-17(21)15-8-4-7-14(18-15)16(20)19-10-9-12-5-2-3-6-13(12)11-19/h2-8H,9-11H2,1H3
InChIKeyNFNJZQFORJTHSM-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.07
Rot. Bonds2

About methyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate

methyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate (PubChem CID 46487789) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate
PubChem CID46487789
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namemethyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C17H16N2O3/c1-22-17(21)15-8-4-7-14(18-15)16(20)19-10-9-12-5-2-3-6-13(12)11-19/h2-8H,9-11H2,1H3
InChIKeyNFNJZQFORJTHSM-UHFFFAOYSA-N
XLogP2.07
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate (CID 46487789) is methyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate is COC(=O)c1cccc(C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of methyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate?
The InChIKey is NFNJZQFORJTHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-22-17(21)15-8-4-7-14(18-15)16(20)19-10-9-12-5-2-3-6-13(12)11-19/h2-8H,9-11H2,1H3.
What are the key properties of methyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate?
methyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate is sourced from PubChem (CID 46487789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).