2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C16H16N2O3 — CID 104557339

IUPAC2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCn1cccc1C(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C16H16N2O3/c1-17-8-3-6-14(17)15(19)18-9-7-12-11(10-18)4-2-5-13(12)16(20)21/h2-6,8H,7,9-10H2,1H3,(H,20,21)
InChIKeyKNNDLXQMSAKAJY-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.92
Rot. Bonds2

About 2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104557339) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104557339
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCn1cccc1C(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C16H16N2O3/c1-17-8-3-6-14(17)15(19)18-9-7-12-11(10-18)4-2-5-13(12)16(20)21/h2-6,8H,7,9-10H2,1H3,(H,20,21)
InChIKeyKNNDLXQMSAKAJY-UHFFFAOYSA-N
XLogP1.92
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 114819193
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 136554282
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557227
[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone
CID 97381920
2-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557683
2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559284

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104557339) is 2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is Cn1cccc1C(=O)N1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is KNNDLXQMSAKAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-17-8-3-6-14(17)15(19)18-9-7-12-11(10-18)4-2-5-13(12)16(20)21/h2-6,8H,7,9-10H2,1H3,(H,20,21).
What are the key properties of 2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 284.32 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104557339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).