2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C21H24N2O4 — CID 169430279

IUPAC2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCN1Cc2ccccc2CC1C(=O)O.O=C(O)C1Cc2ccccc2CN1
InChIInChI=1S/C11H13NO2.C10H11NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h2-5,10H,6-7H2,1H3,(H,13,14);1-4,9,11H,5-6H2,(H,12,13)
InChIKeyUJFQBNVAMXXBGN-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.91
Rot. Bonds2

About 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 169430279) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID169430279
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESCN1Cc2ccccc2CC1C(=O)O.O=C(O)C1Cc2ccccc2CN1
InChIInChI=1S/C11H13NO2.C10H11NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h2-5,10H,6-7H2,1H3,(H,13,14);1-4,9,11H,5-6H2,(H,12,13)
InChIKeyUJFQBNVAMXXBGN-UHFFFAOYSA-N
XLogP1.91
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid with MolForge

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Related Compounds

azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
(2S,4S)-4-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 64714435
3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylic acid
CID 83882436
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440812
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4962026
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
7-amino-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 20588416

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 169430279) is 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is CN1Cc2ccccc2CC1C(=O)O.O=C(O)C1Cc2ccccc2CN1.
What is the InChIKey of 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is UJFQBNVAMXXBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.C10H11NO2/c1-12-7-9-5-3-2-4-8(9)6-10(12)11(13)14;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h2-5,10H,6-7H2,1H3,(H,13,14);1-4,9,11H,5-6H2,(H,12,13).
What are the key properties of 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 169430279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).