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

C22H26N6O — CID 137282020

IUPAC4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC1NCc2cc(/N=C(\N)c3c(N[C@H]4CCCCC4C#N)cc[nH]c3=O)ccc21
InChIInChI=1S/C22H26N6O/c1-13-17-7-6-16(10-15(17)12-26-13)27-21(24)20-19(8-9-25-22(20)29)28-18-5-3-2-4-14(18)11-23/h6-10,13-14,18,26H,2-5,12H2,1H3,(H2,24,27)(H2,25,28,29)/t13?,14?,18-/m0/s1
InChIKeyCWLDWAFFDNGESJ-JRSKDTKFSA-N
MW390.49 g/mol
LogP3.07
Rot. Bonds4

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

4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282020) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282020
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCC1NCc2cc(/N=C(\N)c3c(N[C@H]4CCCCC4C#N)cc[nH]c3=O)ccc21
InChIInChI=1S/C22H26N6O/c1-13-17-7-6-16(10-15(17)12-26-13)27-21(24)20-19(8-9-25-22(20)29)28-18-5-3-2-4-14(18)11-23/h6-10,13-14,18,26H,2-5,12H2,1H3,(H2,24,27)(H2,25,28,29)/t13?,14?,18-/m0/s1
InChIKeyCWLDWAFFDNGESJ-JRSKDTKFSA-N
XLogP3.07
TPSA119.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.07
H-Bond Donors ≤ 54
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

(1S,2S)-2-(3-(Isoindolin-5-ylamino)-4-oxo-4,5-dihydro-H-pyrazolo[4,3-c]pyridin-1-yl)cyclohexanecarbonitrile
CID 138403547
cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403617
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
4-(cyclohexylamino)-2-oxo-N'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137028701
(E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176880
4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281984
4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282046
4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282075
4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288769
N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-methylidene-3H-isoindol-5-yl]-4-[(4-ethyl-1-formylpiperidin-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 139304528
acetonitrile;N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 144712683
acetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144712753

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (CID 137282020) is 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is CC1NCc2cc(/N=C(\N)c3c(N[C@H]4CCCCC4C#N)cc[nH]c3=O)ccc21.
What is the InChIKey of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is CWLDWAFFDNGESJ-JRSKDTKFSA-N. The full InChI is InChI=1S/C22H26N6O/c1-13-17-7-6-16(10-15(17)12-26-13)27-21(24)20-19(8-9-25-22(20)29)28-18-5-3-2-4-14(18)11-23/h6-10,13-14,18,26H,2-5,12H2,1H3,(H2,24,27)(H2,25,28,29)/t13?,14?,18-/m0/s1.
What are the key properties of 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 390.49 g/mol, XLogP of 3.07, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-cyanocyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).