N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide

C20H25N3O2 — CID 77352506

IUPACN-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
SMILESO=C(NC(C=CC(=O)N1Cc2ccccc2C1)CC1CC1)C1CCN1
InChIInChI=1S/C20H25N3O2/c24-19(23-12-15-3-1-2-4-16(15)13-23)8-7-17(11-14-5-6-14)22-20(25)18-9-10-21-18/h1-4,7-8,14,17-18,21H,5-6,9-13H2,(H,22,25)
InChIKeyLYXJBGOIORMVBX-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.73
Rot. Bonds6

About N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide

N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide (PubChem CID 77352506) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
PubChem CID77352506
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
SMILESO=C(NC(C=CC(=O)N1Cc2ccccc2C1)CC1CC1)C1CCN1
InChIInChI=1S/C20H25N3O2/c24-19(23-12-15-3-1-2-4-16(15)13-23)8-7-17(11-14-5-6-14)22-20(25)18-9-10-21-18/h1-4,7-8,14,17-18,21H,5-6,9-13H2,(H,22,25)
InChIKeyLYXJBGOIORMVBX-UHFFFAOYSA-N
XLogP1.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E,2S)-1-cyclohexyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
CID 140583718
(2S)-N-[(2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]piperidine-2-carboxamide
CID 67772918
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(1,3-dihydroisoindol-2-yl)-4-ethylhex-2-ene-1,6-dione
CID 160601167
(2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide
CID 67977438
N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
CID 140583705
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67774462
1,3-dihydroisoindol-2-yl(pyrrolidin-2-yl)methanone;hydrochloride
CID 119320268
N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]piperidine-2-carboxamide
CID 119323819
2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide
CID 77352401
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 140583622
(2S)-N-benzhydrylpyrrolidine-2-carboxamide
CID 10663256
(2S)-N-[(E,2S)-1-cyclohexyl-5-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-5-oxopent-3-en-2-yl]azetidine-2-carboxamide
CID 67773745

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide?
The IUPAC name of N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide (CID 77352506) is N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide.
What is the SMILES notation for N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide?
The canonical SMILES for N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide is O=C(NC(C=CC(=O)N1Cc2ccccc2C1)CC1CC1)C1CCN1.
What is the InChIKey of N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide?
The InChIKey is LYXJBGOIORMVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-19(23-12-15-3-1-2-4-16(15)13-23)8-7-17(11-14-5-6-14)22-20(25)18-9-10-21-18/h1-4,7-8,14,17-18,21H,5-6,9-13H2,(H,22,25).
What are the key properties of N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide?
N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclopropyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]azetidine-2-carboxamide is sourced from PubChem (CID 77352506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).