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

C22H29N5O — CID 137282017

IUPAC4-[[(1S,2S)-2-methylcyclohexyl]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]4CCCC[C@@H]4C)cc[nH]c3=O)ccc21
InChIInChI=1S/C22H29N5O/c1-13-5-3-4-6-18(13)27-19-9-10-24-22(28)20(19)21(23)26-16-7-8-17-14(2)25-12-15(17)11-16/h7-11,13-14,18,25H,3-6,12H2,1-2H3,(H2,23,26)(H2,24,27,28)/t13-,14?,18-/m0/s1
InChIKeyHOAPGEXWGFTTFM-LWINWCPBSA-N
MW379.51 g/mol
LogP3.57
Rot. Bonds4

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

4-[[(1S,2S)-2-methylcyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282017) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-methylcyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-methylcyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282017
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name4-[[(1S,2S)-2-methylcyclohexyl]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]4CCCC[C@@H]4C)cc[nH]c3=O)ccc21
InChIInChI=1S/C22H29N5O/c1-13-5-3-4-6-18(13)27-19-9-10-24-22(28)20(19)21(23)26-16-7-8-17-14(2)25-12-15(17)11-16/h7-11,13-14,18,25H,3-6,12H2,1-2H3,(H2,23,26)(H2,24,27,28)/t13-,14?,18-/m0/s1
InChIKeyHOAPGEXWGFTTFM-LWINWCPBSA-N
XLogP3.57
TPSA95.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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
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
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
(E)-3-[[(4S)-4-[(3S)-3,4-dimethylpyrrolidin-1-yl]-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176805
4-(cyclohexylamino)-2-oxo-N'-[4-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281975
4-(cyclohexylamino)-2-oxo-N'-[4-[(1R)-1-(2,2,2-trifluoroethylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137281984
N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282015
4-(cyclohexylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)pyrrolidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282046
4-(cyclohexylamino)-2-oxo-N'-[3-[(2,2,2-trifluoroethylamino)methyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282049
4-(cyclohexylamino)-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282074

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-methylcyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S,2S)-2-methylcyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide (CID 137282017) is 4-[[(1S,2S)-2-methylcyclohexyl]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,2S)-2-methylcyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S,2S)-2-methylcyclohexyl]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]4CCCC[C@@H]4C)cc[nH]c3=O)ccc21.
What is the InChIKey of 4-[[(1S,2S)-2-methylcyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is HOAPGEXWGFTTFM-LWINWCPBSA-N. The full InChI is InChI=1S/C22H29N5O/c1-13-5-3-4-6-18(13)27-19-9-10-24-22(28)20(19)21(23)26-16-7-8-17-14(2)25-12-15(17)11-16/h7-11,13-14,18,25H,3-6,12H2,1-2H3,(H2,23,26)(H2,24,27,28)/t13-,14?,18-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-methylcyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1S,2S)-2-methylcyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 379.51 g/mol, XLogP of 3.57, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-methylcyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).