N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C21H22N2O3 — CID 51267894

IUPACN-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1cc(NC(=O)C2Cc3ccccc3C(=O)O2)ccc1N1CCCC1
InChIInChI=1S/C21H22N2O3/c1-14-12-16(8-9-18(14)23-10-4-5-11-23)22-20(24)19-13-15-6-2-3-7-17(15)21(25)26-19/h2-3,6-9,12,19H,4-5,10-11,13H2,1H3,(H,22,24)
InChIKeyFZJUCLZYGWLGFW-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.32
Rot. Bonds3

About N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 51267894) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID51267894
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCc1cc(NC(=O)C2Cc3ccccc3C(=O)O2)ccc1N1CCCC1
InChIInChI=1S/C21H22N2O3/c1-14-12-16(8-9-18(14)23-10-4-5-11-23)22-20(24)19-13-15-6-2-3-7-17(15)21(25)26-19/h2-3,6-9,12,19H,4-5,10-11,13H2,1H3,(H,22,24)
InChIKeyFZJUCLZYGWLGFW-UHFFFAOYSA-N
XLogP3.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide 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

(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589594
(3R)-1-oxo-N-(2-piperidin-1-ylphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 25409056
1-oxo-N-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 43062660
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide
CID 25393800
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51330100
(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589400
(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569610
(3S)-1-oxo-N-quinoxalin-6-yl-3,4-dihydroisochromene-3-carboxamide
CID 41009789

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 51267894) is N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is Cc1cc(NC(=O)C2Cc3ccccc3C(=O)O2)ccc1N1CCCC1.
What is the InChIKey of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is FZJUCLZYGWLGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14-12-16(8-9-18(14)23-10-4-5-11-23)22-20(24)19-13-15-6-2-3-7-17(15)21(25)26-19/h2-3,6-9,12,19H,4-5,10-11,13H2,1H3,(H,22,24).
What are the key properties of N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 51267894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).