(4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione

C22H16N4O4 — CID 7698512

IUPAC(4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@@H](/C=N/Cc2ccccn2)C(=O)N1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N4O4/c27-21-17-9-2-1-8-16(17)18(14-23-13-15-7-5-6-12-24-15)22(28)25(21)19-10-3-4-11-20(19)26(29)30/h1-12,14,18H,13H2/b23-14+/t18-/m1/s1
InChIKeyLPPBONRPTZXCQP-UEIZDATPSA-N
MW400.39 g/mol
LogP3.53
Rot. Bonds5

About (4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione

(4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione (PubChem CID 7698512) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is (4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
PubChem CID7698512
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name(4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1c2ccccc2[C@@H](/C=N/Cc2ccccn2)C(=O)N1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H16N4O4/c27-21-17-9-2-1-8-16(17)18(14-23-13-15-7-5-6-12-24-15)22(28)25(21)19-10-3-4-11-20(19)26(29)30/h1-12,14,18H,13H2/b23-14+/t18-/m1/s1
InChIKeyLPPBONRPTZXCQP-UEIZDATPSA-N
XLogP3.53
TPSA105.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312120
4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione
CID 7698617
(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7481654
(4S)-2-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7596216
(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
(4R)-4-(benzyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 6981789
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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of (4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione (CID 7698512) is (4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for (4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for (4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione is O=C1c2ccccc2[C@@H](/C=N/Cc2ccccn2)C(=O)N1c1ccccc1[N+](=O)[O-].
What is the InChIKey of (4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is LPPBONRPTZXCQP-UEIZDATPSA-N. The full InChI is InChI=1S/C22H16N4O4/c27-21-17-9-2-1-8-16(17)18(14-23-13-15-7-5-6-12-24-15)22(28)25(21)19-10-3-4-11-20(19)26(29)30/h1-12,14,18H,13H2/b23-14+/t18-/m1/s1.
What are the key properties of (4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione?
(4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 400.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7698512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).