3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide

C19H22N4O3 — CID 134413591

IUPAC3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide
SMILESC=CC(=O)N1CC(N2Cc3ccc(C(=O)NC4CCNC4)cc3C2=O)C1
InChIInChI=1S/C19H22N4O3/c1-2-17(24)22-10-15(11-22)23-9-13-4-3-12(7-16(13)19(23)26)18(25)21-14-5-6-20-8-14/h2-4,7,14-15,20H,1,5-6,8-11H2,(H,21,25)
InChIKeyDRZRXZSCHNSADV-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.13
Rot. Bonds4

About 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide

3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide (PubChem CID 134413591) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide
PubChem CID134413591
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide
SMILESC=CC(=O)N1CC(N2Cc3ccc(C(=O)NC4CCNC4)cc3C2=O)C1
InChIInChI=1S/C19H22N4O3/c1-2-17(24)22-10-15(11-22)23-9-13-4-3-12(7-16(13)19(23)26)18(25)21-14-5-6-20-8-14/h2-4,7,14-15,20H,1,5-6,8-11H2,(H,21,25)
InChIKeyDRZRXZSCHNSADV-UHFFFAOYSA-N
XLogP0.13
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide
CID 134492508
6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134413589
6-naphthalen-1-yl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492515
2-cyclohexyl-1,3-dioxo-N-pyrrolidin-3-ylisoindole-5-carboxamide;hydrochloride
CID 119450760
6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134413750
6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492528
6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134414119
3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107728777
4-hydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79689032
6-hydroxy-2-piperidin-4-yl-3H-isoindol-1-one
CID 129014061
3-bromo-4-methyl-N-pyrrolidin-3-ylbenzamide
CID 81472649
3-iodo-4-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119454037

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide?
The IUPAC name of 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide (CID 134413591) is 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide.
What is the SMILES notation for 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide?
The canonical SMILES for 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide is C=CC(=O)N1CC(N2Cc3ccc(C(=O)NC4CCNC4)cc3C2=O)C1.
What is the InChIKey of 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide?
The InChIKey is DRZRXZSCHNSADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-2-17(24)22-10-15(11-22)23-9-13-4-3-12(7-16(13)19(23)26)18(25)21-14-5-6-20-8-14/h2-4,7,14-15,20H,1,5-6,8-11H2,(H,21,25).
What are the key properties of 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide?
3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 134413591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).