(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H15NO4 — CID 30057606

IUPAC(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccoc1C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H15NO4/c1-10-6-7-21-14(10)15(18)17-9-12-5-3-2-4-11(12)8-13(17)16(19)20/h2-7,13H,8-9H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyXECIMQFEWFMSOZ-ZDUSSCGKSA-N
MW285.30 g/mol
LogP2.24
Rot. Bonds2

About (3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 30057606) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID30057606
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccoc1C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H15NO4/c1-10-6-7-21-14(10)15(18)17-9-12-5-3-2-4-11(12)8-13(17)16(19)20/h2-7,13H,8-9H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyXECIMQFEWFMSOZ-ZDUSSCGKSA-N
XLogP2.24
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196076
2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43209932
(2S)-4-hydroxy-1-(3-methylfuran-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61151938
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28779024
3,4-dihydro-1H-isoquinolin-2-yl-(3-methylfuran-2-yl)methanone
CID 18108226
2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120976569
1-(3-methylfuran-2-carbonyl)piperidine-2-carboxylic acid
CID 3150890
3-(3-methylfuran-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 24711279
2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16793577
1-(3-methylfuran-2-carbonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902026
(3R)-2-(5-bromofuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125149781

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 30057606) is (3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1ccoc1C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is XECIMQFEWFMSOZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10-6-7-21-14(10)15(18)17-9-12-5-3-2-4-11(12)8-13(17)16(19)20/h2-7,13H,8-9H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 30057606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).