tert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate

C26H35N5O3 — CID 137282002

IUPACtert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1
InChIInChI=1S/C26H35N5O3/c1-26(2,3)34-22(32)16-31-14-17-9-10-20(13-18(17)15-31)30-24(27)23-21(11-12-28-25(23)33)29-19-7-5-4-6-8-19/h9-13,19H,4-8,14-16H2,1-3H3,(H2,27,30)(H2,28,29,33)
InChIKeyAKOXPRZITGHSIN-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.81
Rot. Bonds6

About tert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate

tert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate (PubChem CID 137282002) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is tert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate
PubChem CID137282002
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Nametert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1
InChIInChI=1S/C26H35N5O3/c1-26(2,3)34-22(32)16-31-14-17-9-10-20(13-18(17)15-31)30-24(27)23-21(11-12-28-25(23)33)29-19-7-5-4-6-8-19/h9-13,19H,4-8,14-16H2,1-3H3,(H2,27,30)(H2,28,29,33)
InChIKeyAKOXPRZITGHSIN-UHFFFAOYSA-N
XLogP3.81
TPSA112.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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'-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]-1H-pyridine-3-carboximidamide;ethene;formonitrile
CID 144712775
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;2-methoxy-2-methylpropane
CID 145068214
4-(cyclohexylamino)-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137046283
4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137097272
4-(cyclohexylamino)-N'-(2-ethyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137139997
4-(cyclohexylamino)-2-oxo-N'-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-pyridine-3-carboximidamide
CID 137174031
4-(cyclohexylamino)-N'-[2-(cyclopropylmethyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281916
tert-butyl 3-[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate
CID 137281918
tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate
CID 137281919
4-amino-N'-(2-methyl-1,3-dihydroisoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137281973
4-[[(1S,2S)-2-methylcyclohexyl]amino]-N'-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282017

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate (CID 137282002) is tert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate is CC(C)(C)OC(=O)CN1Cc2ccc(/N=C(\N)c3c(NC4CCCCC4)cc[nH]c3=O)cc2C1.
What is the InChIKey of tert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate?
The InChIKey is AKOXPRZITGHSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-26(2,3)34-22(32)16-31-14-17-9-10-20(13-18(17)15-31)30-24(27)23-21(11-12-28-25(23)33)29-19-7-5-4-6-8-19/h9-13,19H,4-8,14-16H2,1-3H3,(H2,27,30)(H2,28,29,33).
What are the key properties of tert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate?
tert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate has a molecular weight of 465.60 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]acetate is sourced from PubChem (CID 137282002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).