(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione

C19H17N3O4S — CID 9311986

IUPAC(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@H](/C=N/[C@@H]2CCS(=O)(=O)C2)C(=O)N1c1ccccn1
InChIInChI=1S/C19H17N3O4S/c23-18-15-6-2-1-5-14(15)16(11-21-13-8-10-27(25,26)12-13)19(24)22(18)17-7-3-4-9-20-17/h1-7,9,11,13,16H,8,10,12H2/b21-11+/t13-,16+/m1/s1
InChIKeyQCYOVSZZIGXAQW-IOHGSSEGSA-N
MW383.43 g/mol
LogP1.61
Rot. Bonds3

About (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione

(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione (PubChem CID 9311986) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
PubChem CID9311986
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@H](/C=N/[C@@H]2CCS(=O)(=O)C2)C(=O)N1c1ccccn1
InChIInChI=1S/C19H17N3O4S/c23-18-15-6-2-1-5-14(15)16(11-21-13-8-10-27(25,26)12-13)19(24)22(18)17-7-3-4-9-20-17/h1-7,9,11,13,16H,8,10,12H2/b21-11+/t13-,16+/m1/s1
InChIKeyQCYOVSZZIGXAQW-IOHGSSEGSA-N
XLogP1.61
TPSA96.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
CID 7640296
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7640336
(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312556
1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile
CID 9312491
[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
CID 8821820
2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 9312367
(4S)-4-[2-(4-chlorophenyl)ethyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9312272
methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate
CID 7410774
4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821664
(4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821871
methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate
CID 9312398
(4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7698512

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione?
The IUPAC name of (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione (CID 9311986) is (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione is O=C1c2ccccc2[C@H](/C=N/[C@@H]2CCS(=O)(=O)C2)C(=O)N1c1ccccn1.
What is the InChIKey of (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione?
The InChIKey is QCYOVSZZIGXAQW-IOHGSSEGSA-N. The full InChI is InChI=1S/C19H17N3O4S/c23-18-15-6-2-1-5-14(15)16(11-21-13-8-10-27(25,26)12-13)19(24)22(18)17-7-3-4-9-20-17/h1-7,9,11,13,16H,8,10,12H2/b21-11+/t13-,16+/m1/s1.
What are the key properties of (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione?
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione has a molecular weight of 383.43 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9311986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).