1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile

C22H20N4O2 — CID 9312491

IUPAC1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile
SMILESN#CC1(/N=C/[C@H]2C(=O)N(c3ccccn3)C(=O)c3ccccc32)CCCCC1
InChIInChI=1S/C22H20N4O2/c23-15-22(11-5-1-6-12-22)25-14-18-16-8-2-3-9-17(16)20(27)26(21(18)28)19-10-4-7-13-24-19/h2-4,7-10,13-14,18H,1,5-6,11-12H2/b25-14+/t18-/m1/s1
InChIKeyQJDFUAHAJPTQKC-VBYICHLGSA-N
MW372.43 g/mol
LogP3.65
Rot. Bonds3

About 1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile

1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile (PubChem CID 9312491) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile
PubChem CID9312491
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile
SMILESN#CC1(/N=C/[C@H]2C(=O)N(c3ccccn3)C(=O)c3ccccc32)CCCCC1
InChIInChI=1S/C22H20N4O2/c23-15-22(11-5-1-6-12-22)25-14-18-16-8-2-3-9-17(16)20(27)26(21(18)28)19-10-4-7-13-24-19/h2-4,7-10,13-14,18H,1,5-6,11-12H2/b25-14+/t18-/m1/s1
InChIKeyQJDFUAHAJPTQKC-VBYICHLGSA-N
XLogP3.65
TPSA86.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.65
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'}

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Related Compounds

(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9311986
(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312556
4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821664
2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 9312367
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
[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
CID 8821820
(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
(4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312120
(4S)-2-(2-nitrophenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7698512
(2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile
CID 9312477

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile (CID 9312491) is 1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile is N#CC1(/N=C/[C@H]2C(=O)N(c3ccccn3)C(=O)c3ccccc32)CCCCC1.
What is the InChIKey of 1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile?
The InChIKey is QJDFUAHAJPTQKC-VBYICHLGSA-N. The full InChI is InChI=1S/C22H20N4O2/c23-15-22(11-5-1-6-12-22)25-14-18-16-8-2-3-9-17(16)20(27)26(21(18)28)19-10-4-7-13-24-19/h2-4,7-10,13-14,18H,1,5-6,11-12H2/b25-14+/t18-/m1/s1.
What are the key properties of 1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile?
1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile has a molecular weight of 372.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 9312491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).