N'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide

C27H28N4O5 — CID 161331776

IUPACN'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide
SMILESCCCN(C)C(=NO)c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)CC(=O)NC2=O)cc1
InChIInChI=1S/C27H28N4O5/c1-4-13-30(2)24(29-35)19-7-5-18(6-8-19)11-12-27(15-23(32)28-26(27)34)17-31-16-20-9-10-21(36-3)14-22(20)25(31)33/h5-10,14,35H,4,13,15-17H2,1-3H3,(H,28,32,34)/t27-/m1/s1
InChIKeyFBPYEEVWVBESOM-HHHXNRCGSA-N
MW488.54 g/mol
LogP2.21
Rot. Bonds6

About N'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide

N'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide (PubChem CID 161331776) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is N'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide
PubChem CID161331776
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC NameN'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide
SMILESCCCN(C)C(=NO)c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)CC(=O)NC2=O)cc1
InChIInChI=1S/C27H28N4O5/c1-4-13-30(2)24(29-35)19-7-5-18(6-8-19)11-12-27(15-23(32)28-26(27)34)17-31-16-20-9-10-21(36-3)14-22(20)25(31)33/h5-10,14,35H,4,13,15-17H2,1-3H3,(H,28,32,34)/t27-/m1/s1
InChIKeyFBPYEEVWVBESOM-HHHXNRCGSA-N
XLogP2.21
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide 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

N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide
CID 75108216
methyl 2-[4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]acetate
CID 58041838
4-[5-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-3-pyridinyl]benzamide
CID 58041893
(5R)-5-[2-[4-[C-(azetidin-1-yl)-N-hydroxycarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 123381311
(5R)-5-[2-[4-[(E)-N-hydroxy-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 58041960
(5R)-5-[2-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 58041898
5-[2-[4-(N-hydroxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 76670954
(3S)-3-[2-[6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-pyridinyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
CID 58041969
(3S)-3-[4-[4-[(E)-N-hydroxy-C-(4-methylpiperazin-1-yl)carbonimidoyl]phenyl]phenyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
CID 58053308
N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide
CID 90788065
(5R)-5-[2-[4-[(Z)-N-hydroxy-C-(4-propan-2-yl-1,4-diazepan-1-yl)carbonimidoyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 58041755
(5R)-5-[2-[4-(N-methoxy-C-morpholin-4-ylcarbonimidoyl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 123435850

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide (CID 161331776) is N'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide is CCCN(C)C(=NO)c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)CC(=O)NC2=O)cc1.
What is the InChIKey of N'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide?
The InChIKey is FBPYEEVWVBESOM-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-4-13-30(2)24(29-35)19-7-5-18(6-8-19)11-12-27(15-23(32)28-26(27)34)17-31-16-20-9-10-21(36-3)14-22(20)25(31)33/h5-10,14,35H,4,13,15-17H2,1-3H3,(H,28,32,34)/t27-/m1/s1.
What are the key properties of N'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide?
N'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide has a molecular weight of 488.54 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[2-[(3S)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]-N-methyl-N-propylbenzenecarboximidamide is sourced from PubChem (CID 161331776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).