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

C22H18N4O2 — CID 9312367

IUPAC2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione
SMILESC[C@H](/N=C/C1C(=O)N(c2ccccn2)C(=O)c2ccccc21)c1ccncc1
InChIInChI=1S/C22H18N4O2/c1-15(16-9-12-23-13-10-16)25-14-19-17-6-2-3-7-18(17)21(27)26(22(19)28)20-8-4-5-11-24-20/h2-15,19H,1H3/b25-14+/t15-,19?/m0/s1
InChIKeyNGGPKJHTIVMFMP-QYCJIKBMSA-N
MW370.41 g/mol
LogP3.58
Rot. Bonds4

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

2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione (PubChem CID 9312367) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione
PubChem CID9312367
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC Name2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione
SMILESC[C@H](/N=C/C1C(=O)N(c2ccccn2)C(=O)c2ccccc21)c1ccncc1
InChIInChI=1S/C22H18N4O2/c1-15(16-9-12-23-13-10-16)25-14-19-17-6-2-3-7-18(17)21(27)26(22(19)28)20-8-4-5-11-24-20/h2-15,19H,1H3/b25-14+/t15-,19?/m0/s1
InChIKeyNGGPKJHTIVMFMP-QYCJIKBMSA-N
XLogP3.58
TPSA75.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312556
[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
CID 8821820
methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate
CID 7410774
(4S)-4-[2-(4-chlorophenyl)ethyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9312272
methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate
CID 9312398
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9311986
4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821664
1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile
CID 9312491
(4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821871
(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7481654
2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312037
2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 8821742

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione (CID 9312367) is 2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione is C[C@H](/N=C/C1C(=O)N(c2ccccn2)C(=O)c2ccccc21)c1ccncc1.
What is the InChIKey of 2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is NGGPKJHTIVMFMP-QYCJIKBMSA-N. The full InChI is InChI=1S/C22H18N4O2/c1-15(16-9-12-23-13-10-16)25-14-19-17-6-2-3-7-18(17)21(27)26(22(19)28)20-8-4-5-11-24-20/h2-15,19H,1H3/b25-14+/t15-,19?/m0/s1.
What are the key properties of 2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione?
2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 370.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9312367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).