(2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide

C15H15N3O4 — CID 118927873

IUPAC(2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide
SMILESC#C[C@@H](CN1Cc2ccc(OC)cc2C1=O)C(=O)NC(N)=O
InChIInChI=1S/C15H15N3O4/c1-3-9(13(19)17-15(16)21)7-18-8-10-4-5-11(22-2)6-12(10)14(18)20/h1,4-6,9H,7-8H2,2H3,(H3,16,17,19,21)/t9-/m0/s1
InChIKeyOUFMIQJZNNAPNJ-VIFPVBQESA-N
MW301.30 g/mol
LogP0.10
Rot. Bonds4

About (2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide

(2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide (PubChem CID 118927873) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is (2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide.

Molecular Properties

Compound Name(2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide
PubChem CID118927873
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name(2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide
SMILESC#C[C@@H](CN1Cc2ccc(OC)cc2C1=O)C(=O)NC(N)=O
InChIInChI=1S/C15H15N3O4/c1-3-9(13(19)17-15(16)21)7-18-8-10-4-5-11(22-2)6-12(10)14(18)20/h1,4-6,9H,7-8H2,2H3,(H3,16,17,19,21)/t9-/m0/s1
InChIKeyOUFMIQJZNNAPNJ-VIFPVBQESA-N
XLogP0.10
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide 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-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide
CID 91415954
2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346
2-(iodomethyl)-6-methoxy-3H-isoindol-1-one
CID 70233754
4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexane-1-carboxylic acid
CID 118161020
N-[[(2R)-4-(2-amino-6-methyl-3-pyridinyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039888
3-[(2R)-2-(carbamoylamino)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3-oxopropan-2-yl]-4-methylbenzamide
CID 89070279
N-[[(2R)-4-(3,5-difluorophenyl)-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamoyl]formamide
CID 88973971
N-[[(1S)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1-(1H-pyrazol-5-yl)ethyl]carbamoyl]formamide
CID 89205741
1-[4-[(1R)-1-(formylcarbamoylamino)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]phenyl]cyclopropane-1-carboxamide
CID 88570087
5-methoxy-N'-methyl-3-oxo-1H-isoindole-2-carboximidamide
CID 123992851
N-[[(2R)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-3-pyridinyl]-1-(5-methoxy-3-oxo-1H-isoindol-2-yl)but-3-yn-2-yl]carbamoyl]formamide
CID 89039771
N-[[(1R)-1-(3-chloro-4-hydroxyphenyl)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
CID 89205593

Frequently Asked Questions

What is the IUPAC name of (2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide?
The IUPAC name of (2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide (CID 118927873) is (2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide.
What is the SMILES notation for (2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide?
The canonical SMILES for (2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide is C#C[C@@H](CN1Cc2ccc(OC)cc2C1=O)C(=O)NC(N)=O.
What is the InChIKey of (2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide?
The InChIKey is OUFMIQJZNNAPNJ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H15N3O4/c1-3-9(13(19)17-15(16)21)7-18-8-10-4-5-11(22-2)6-12(10)14(18)20/h1,4-6,9H,7-8H2,2H3,(H3,16,17,19,21)/t9-/m0/s1.
What are the key properties of (2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide?
(2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide has a molecular weight of 301.30 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]but-3-ynamide is sourced from PubChem (CID 118927873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).