4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid

C16H20N2O3 — CID 63720034

IUPAC4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)C2Cc3ccccc3CN2)CC1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-10-8-18(9-13(10)16(20)21)15(19)14-6-11-4-2-3-5-12(11)7-17-14/h2-5,10,13-14,17H,6-9H2,1H3,(H,20,21)
InChIKeyKXFGKGRZOHHNFC-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.88
Rot. Bonds2

About 4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid

4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63720034) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63720034
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)C2Cc3ccccc3CN2)CC1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-10-8-18(9-13(10)16(20)21)15(19)14-6-11-4-2-3-5-12(11)7-17-14/h2-5,10,13-14,17H,6-9H2,1H3,(H,20,21)
InChIKeyKXFGKGRZOHHNFC-UHFFFAOYSA-N
XLogP0.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 104958576
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 104937385
CID 123914478
CID 123914478
(3-hydroxy-4-methylpiperidin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 102957156
[3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220385
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 81422561
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 63720034) is 4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid is CC1CN(C(=O)C2Cc3ccccc3CN2)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KXFGKGRZOHHNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-8-18(9-13(10)16(20)21)15(19)14-6-11-4-2-3-5-12(11)7-17-14/h2-5,10,13-14,17H,6-9H2,1H3,(H,20,21).
What are the key properties of 4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).