4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide

C26H30N6O2 — CID 137282063

IUPAC4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#CC1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc2c(c1)CN(C1CCCC1)C2=O
InChIInChI=1S/C26H30N6O2/c27-14-16-5-1-4-8-21(16)31-22-11-12-29-25(33)23(22)24(28)30-18-9-10-20-17(13-18)15-32(26(20)34)19-6-2-3-7-19/h9-13,16,19,21H,1-8,15H2,(H2,28,30)(H2,29,31,33)/t16?,21-/m0/s1
InChIKeyCXTAKMNHMKPHOA-MRNPHLECSA-N
MW458.57 g/mol
LogP3.80
Rot. Bonds5

About 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide

4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282063) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282063
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#CC1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc2c(c1)CN(C1CCCC1)C2=O
InChIInChI=1S/C26H30N6O2/c27-14-16-5-1-4-8-21(16)31-22-11-12-29-25(33)23(22)24(28)30-18-9-10-20-17(13-18)15-32(26(20)34)19-6-2-3-7-19/h9-13,16,19,21H,1-8,15H2,(H2,28,30)(H2,29,31,33)/t16?,21-/m0/s1
InChIKeyCXTAKMNHMKPHOA-MRNPHLECSA-N
XLogP3.80
TPSA127.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137031108
2-[(2-cyanocyclohexyl)methylidene]-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]imino]-1H-pyrazol-2-ium-4-carboxamide
CID 137043208
4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282181
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288602
4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137288628
4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane
CID 144713020
4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[1-(difluoromethyl)-2,3-dihydro-1H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713191
4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713207
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane
CID 144713336
4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 145065603
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 144713337
2-[7-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
CID 10086339

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (CID 137282063) is 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is N#CC1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc2c(c1)CN(C1CCCC1)C2=O.
What is the InChIKey of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is CXTAKMNHMKPHOA-MRNPHLECSA-N. The full InChI is InChI=1S/C26H30N6O2/c27-14-16-5-1-4-8-21(16)31-22-11-12-29-25(33)23(22)24(28)30-18-9-10-20-17(13-18)15-32(26(20)34)19-6-2-3-7-19/h9-13,16,19,21H,1-8,15H2,(H2,28,30)(H2,29,31,33)/t16?,21-/m0/s1.
What are the key properties of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 458.57 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).