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

C16H20N2O3 — CID 102780440

IUPAC3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)C2CNCc3ccccc32)C1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-10-6-7-18(14(10)16(20)21)15(19)13-9-17-8-11-4-2-3-5-12(11)13/h2-5,10,13-14,17H,6-9H2,1H3,(H,20,21)
InChIKeyLLUKATQYQGYHRE-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.20
Rot. Bonds2

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

3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 102780440) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID102780440
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)C2CNCc3ccccc32)C1C(=O)O
InChIInChI=1S/C16H20N2O3/c1-10-6-7-18(14(10)16(20)21)15(19)13-9-17-8-11-4-2-3-5-12(11)13/h2-5,10,13-14,17H,6-9H2,1H3,(H,20,21)
InChIKeyLLUKATQYQGYHRE-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hydroxy-3-methylpiperidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 114678463
(3-methylpyrrolidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65262533
(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 102883345
[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 107217468
(3S)-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 81121194
piperidin-1-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260359
3,4-dihydro-1H-isoquinolin-2-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 82584257
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65262345
(4-propylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260455
(4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 113241095
(4,4-dimethylazepan-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65281483
4-hydroxy-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxamide
CID 65261906

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 102780440) is 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid is CC1CCN(C(=O)C2CNCc3ccccc32)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LLUKATQYQGYHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-6-7-18(14(10)16(20)21)15(19)13-9-17-8-11-4-2-3-5-12(11)13/h2-5,10,13-14,17H,6-9H2,1H3,(H,20,21).
What are the key properties of 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid?
3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102780440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).