2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H16N2O4 — CID 119195619

IUPAC2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCn1cc(C(=O)N2Cc3ccccc3CC2C(=O)O)ccc1=O
InChIInChI=1S/C17H16N2O4/c1-18-9-13(6-7-15(18)20)16(21)19-10-12-5-3-2-4-11(12)8-14(19)17(22)23/h2-7,9,14H,8,10H2,1H3,(H,22,23)
InChIKeyHUPQDKFWULUZAC-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.04
Rot. Bonds2

About 2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119195619) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119195619
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCn1cc(C(=O)N2Cc3ccccc3CC2C(=O)O)ccc1=O
InChIInChI=1S/C17H16N2O4/c1-18-9-13(6-7-15(18)20)16(21)19-10-12-5-3-2-4-11(12)8-14(19)17(22)23/h2-7,9,14H,8,10H2,1H3,(H,22,23)
InChIKeyHUPQDKFWULUZAC-UHFFFAOYSA-N
XLogP1.04
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-(4-methylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124546478
(3R)-2-[4-(1H-pyrrole-3-carbonyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702328
(3R)-2-[4-(methylsulfonylmethyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132899
(3R)-2-[3-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 67667435
(3R)-2-(5-bromofuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125149781
(3R)-2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124697410
2-(1-methylbenzotriazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195613
2-(4-propylsulfonylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 122146139
2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195882
(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103116430

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119195619) is 2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cn1cc(C(=O)N2Cc3ccccc3CC2C(=O)O)ccc1=O.
What is the InChIKey of 2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is HUPQDKFWULUZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-18-9-13(6-7-15(18)20)16(21)19-10-12-5-3-2-4-11(12)8-14(19)17(22)23/h2-7,9,14H,8,10H2,1H3,(H,22,23).
What are the key properties of 2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119195619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).