3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C17H21N3O4 — CID 122009779

IUPAC3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2ccc3c(c2)C(=O)NCC3)C1
InChIInChI=1S/C17H21N3O4/c1-17(15(22)23)5-7-20(10-17)16(24)19-9-11-2-3-12-4-6-18-14(21)13(12)8-11/h2-3,8H,4-7,9-10H2,1H3,(H,18,21)(H,19,24)(H,22,23)
InChIKeyVZQVVXBSRFORHQ-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.98
Rot. Bonds3

About 3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122009779) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122009779
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2ccc3c(c2)C(=O)NCC3)C1
InChIInChI=1S/C17H21N3O4/c1-17(15(22)23)5-7-20(10-17)16(24)19-9-11-2-3-12-4-6-18-14(21)13(12)8-11/h2-3,8H,4-7,9-10H2,1H3,(H,18,21)(H,19,24)(H,22,23)
InChIKeyVZQVVXBSRFORHQ-UHFFFAOYSA-N
XLogP0.98
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

N-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]spiro[1,2-dihydroindene-3,2'-morpholine]-4'-carboxamide
CID 166211990
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122007027
3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001351
1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017256
3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011901
3-methyl-1-[(3-pyridin-3-ylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010194
3-methyl-1-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136006
1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]urea
CID 166210887
3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000591
1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010098

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122009779) is 3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCc2ccc3c(c2)C(=O)NCC3)C1.
What is the InChIKey of 3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VZQVVXBSRFORHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(15(22)23)5-7-20(10-17)16(24)19-9-11-2-3-12-4-6-18-14(21)13(12)8-11/h2-3,8H,4-7,9-10H2,1H3,(H,18,21)(H,19,24)(H,22,23).
What are the key properties of 3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122009779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).