4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide

C17H21N3O3 — CID 166255764

IUPAC4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCN1CC(O)CC1(C)C(=O)NCc1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H21N3O3/c1-17(7-12(21)10-20(17)2)16(23)19-9-11-8-18-15(22)14-6-4-3-5-13(11)14/h3-6,8,12,21H,7,9-10H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyITTBZSXZEKPWJA-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.60
Rot. Bonds3

About 4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide

4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 166255764) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID166255764
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCN1CC(O)CC1(C)C(=O)NCc1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H21N3O3/c1-17(7-12(21)10-20(17)2)16(23)19-9-11-8-18-15(22)14-6-4-3-5-13(11)14/h3-6,8,12,21H,7,9-10H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyITTBZSXZEKPWJA-UHFFFAOYSA-N
XLogP0.60
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide (CID 166255764) is 4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide is CN1CC(O)CC1(C)C(=O)NCc1c[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ITTBZSXZEKPWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(7-12(21)10-20(17)2)16(23)19-9-11-8-18-15(22)14-6-4-3-5-13(11)14/h3-6,8,12,21H,7,9-10H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of 4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide?
4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,2-dimethyl-N-[(1-oxo-2H-isoquinolin-4-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166255764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).