4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide

C17H21N3O3 — CID 136541624

IUPAC4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide
SMILESCn1ccc2ccc(NC(=O)N3CC(O)C(C)(C)C3)cc2c1=O
InChIInChI=1S/C17H21N3O3/c1-17(2)10-20(9-14(17)21)16(23)18-12-5-4-11-6-7-19(3)15(22)13(11)8-12/h4-8,14,21H,9-10H2,1-3H3,(H,18,23)
InChIKeyCLKCUEGPWYHSFQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.77
Rot. Bonds1

About 4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide

4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide (PubChem CID 136541624) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide
PubChem CID136541624
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide
SMILESCn1ccc2ccc(NC(=O)N3CC(O)C(C)(C)C3)cc2c1=O
InChIInChI=1S/C17H21N3O3/c1-17(2)10-20(9-14(17)21)16(23)18-12-5-4-11-6-7-19(3)15(22)13(11)8-12/h4-8,14,21H,9-10H2,1-3H3,(H,18,23)
InChIKeyCLKCUEGPWYHSFQ-UHFFFAOYSA-N
XLogP1.77
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide?
The IUPAC name of 4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide (CID 136541624) is 4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for 4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide is Cn1ccc2ccc(NC(=O)N3CC(O)C(C)(C)C3)cc2c1=O.
What is the InChIKey of 4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide?
The InChIKey is CLKCUEGPWYHSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-17(2)10-20(9-14(17)21)16(23)18-12-5-4-11-6-7-19(3)15(22)13(11)8-12/h4-8,14,21H,9-10H2,1-3H3,(H,18,23).
What are the key properties of 4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide?
4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,3-dimethyl-N-(2-methyl-1-oxoisoquinolin-7-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 136541624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).