6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C19H24N4O2 — CID 134413589

IUPAC6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3ccc(N4CCCC(N)C4)cc3C2=O)C1
InChIInChI=1S/C19H24N4O2/c1-2-18(24)22-11-16(12-22)23-9-13-5-6-15(8-17(13)19(23)25)21-7-3-4-14(20)10-21/h2,5-6,8,14,16H,1,3-4,7,9-12,20H2
InChIKeyZFAAKNMWRFHILY-UHFFFAOYSA-N
MW340.43 g/mol
LogP0.97
Rot. Bonds3

About 6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 134413589) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
PubChem CID134413589
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
SMILESC=CC(=O)N1CC(N2Cc3ccc(N4CCCC(N)C4)cc3C2=O)C1
InChIInChI=1S/C19H24N4O2/c1-2-18(24)22-11-16(12-22)23-9-13-5-6-15(8-17(13)19(23)25)21-7-3-4-14(20)10-21/h2,5-6,8,14,16H,1,3-4,7,9-12,20H2
InChIKeyZFAAKNMWRFHILY-UHFFFAOYSA-N
XLogP0.97
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-naphthalen-1-yl-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492515
3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-pyrrolidin-3-yl-1H-isoindole-5-carboxamide
CID 134413591
6-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492528
6-(1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134492569
3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide
CID 134492508
6-(1H-benzimidazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134413750
6-(3-amino-5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
CID 134414119
2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 21129747
4-(3-aminopiperidin-1-yl)benzoic acid
CID 62232198
1-(3-aminopiperidin-1-yl)prop-2-en-1-one;fluoromethane
CID 172623481
1-(3-aminoazepan-1-yl)prop-2-en-1-one
CID 155149074
1-(3,4-dichlorophenyl)piperidin-3-amine
CID 62537230

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 134413589) is 6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3ccc(N4CCCC(N)C4)cc3C2=O)C1.
What is the InChIKey of 6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
The InChIKey is ZFAAKNMWRFHILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-2-18(24)22-11-16(12-22)23-9-13-5-6-15(8-17(13)19(23)25)21-7-3-4-14(20)10-21/h2,5-6,8,14,16H,1,3-4,7,9-12,20H2.
What are the key properties of 6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?
6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 340.43 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopiperidin-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 134413589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).