(2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide

C21H24ClN5O3 — CID 89149225

IUPAC(2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide
SMILESC[C@H]1CCCN1CCN1C(=O)c2ccc(/N=C(N)/C(C=O)=C(Cl)/C=C\N)cc2C1=O
InChIInChI=1S/C21H24ClN5O3/c1-13-3-2-8-26(13)9-10-27-20(29)15-5-4-14(11-16(15)21(27)30)25-19(24)17(12-28)18(22)6-7-23/h4-7,11-13H,2-3,8-10,23H2,1H3,(H2,24,25)/b7-6-,18-17-/t13-/m0/s1
InChIKeyZJHZFSFQXUVYHU-SZGCIOPTSA-N
MW429.91 g/mol
LogP1.92
Rot. Bonds7

About (2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide

(2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide (PubChem CID 89149225) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is (2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide.

Molecular Properties

Compound Name(2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide
PubChem CID89149225
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC Name(2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide
SMILESC[C@H]1CCCN1CCN1C(=O)c2ccc(/N=C(N)/C(C=O)=C(Cl)/C=C\N)cc2C1=O
InChIInChI=1S/C21H24ClN5O3/c1-13-3-2-8-26(13)9-10-27-20(29)15-5-4-14(11-16(15)21(27)30)25-19(24)17(12-28)18(22)6-7-23/h4-7,11-13H,2-3,8-10,23H2,1H3,(H2,24,25)/b7-6-,18-17-/t13-/m0/s1
InChIKeyZJHZFSFQXUVYHU-SZGCIOPTSA-N
XLogP1.92
TPSA122.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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
(2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide
CID 89149219
(2E,4Z)-5-amino-3-chloro-N'-[2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide
CID 89149226
(2E,4Z)-5-amino-3-chloro-N'-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1,3-dioxoisoindol-5-yl]-2-formylpenta-2,4-dienimidamide
CID 118297482
4-chloro-N'-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136602383
4-chloro-N'-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136620502
4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136620525
4-chloro-N'-[1,3-dioxo-2-(2-pyrrolidin-1-ylethyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136620526
4-chloro-N'-[1,3-dioxo-2-(4-pyrrolidin-1-ylbutyl)isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136620531
4-chloro-N'-[2-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136620532
N'-(2-tert-butyl-1-oxo-3H-isoindol-5-yl)-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137281947
4-amino-N'-(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137282034

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide?
The IUPAC name of (2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide (CID 89149225) is (2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide.
What is the SMILES notation for (2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide?
The canonical SMILES for (2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide is C[C@H]1CCCN1CCN1C(=O)c2ccc(/N=C(N)/C(C=O)=C(Cl)/C=C\N)cc2C1=O.
What is the InChIKey of (2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide?
The InChIKey is ZJHZFSFQXUVYHU-SZGCIOPTSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-13-3-2-8-26(13)9-10-27-20(29)15-5-4-14(11-16(15)21(27)30)25-19(24)17(12-28)18(22)6-7-23/h4-7,11-13H,2-3,8-10,23H2,1H3,(H2,24,25)/b7-6-,18-17-/t13-/m0/s1.
What are the key properties of (2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide?
(2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide has a molecular weight of 429.91 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-amino-3-chloro-2-formyl-N'-[2-[2-[(2S)-2-methylpyrrolidin-1-yl]ethyl]-1,3-dioxoisoindol-5-yl]penta-2,4-dienimidamide is sourced from PubChem (CID 89149225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).