(E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one

C20H32N4O2 — CID 135175923

IUPAC(E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one
SMILESC=CC(=O)N1CCC2C1CN2C/C=C/C(=O)N1CCCC(NC(C)C)C1
InChIInChI=1S/C20H32N4O2/c1-4-19(25)24-12-9-17-18(24)14-22(17)10-6-8-20(26)23-11-5-7-16(13-23)21-15(2)3/h4,6,8,15-18,21H,1,5,7,9-14H2,2-3H3/b8-6+
InChIKeyZLFOBMVPMFUGOL-SOFGYWHQSA-N
MW360.50 g/mol
LogP1.00
Rot. Bonds6

About (E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one

(E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one (PubChem CID 135175923) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is (E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one
PubChem CID135175923
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name(E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one
SMILESC=CC(=O)N1CCC2C1CN2C/C=C/C(=O)N1CCCC(NC(C)C)C1
InChIInChI=1S/C20H32N4O2/c1-4-19(25)24-12-9-17-18(24)14-22(17)10-6-8-20(26)23-11-5-7-16(13-23)21-15(2)3/h4,6,8,15-18,21H,1,5,7,9-14H2,2-3H3/b8-6+
InChIKeyZLFOBMVPMFUGOL-SOFGYWHQSA-N
XLogP1.00
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-(propan-2-ylamino)piperidine-1-carboxylic acid
CID 67330926
1-[(3R)-3-(propan-2-ylamino)piperidin-1-yl]ethanone
CID 66569291
N-(1-prop-2-enoylpiperidin-3-yl)acetamide
CID 60949044
N-propan-2-yl-1-prop-2-enylpiperidin-3-amine
CID 83696638
1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one
CID 146367286
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
1-(2-methyl-2,7-diazabicyclo[4.2.0]octan-7-yl)prop-2-en-1-one
CID 149059534
1-[(3S)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-(tert-butylamino)azepan-1-yl]prop-2-en-1-one;1-[(3R)-3-[tert-butyl(methyl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-[methyl(propan-2-yl)amino]azepan-1-yl]prop-2-en-1-one;1-[3-(propan-2-ylamino)azepan-1-yl]prop-2-en-1-one
CID 161344752
3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid
CID 112746837
(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one
CID 121486095
(3R)-1-but-3-en-2-yl-N-propan-2-ylpiperidin-3-amine
CID 166764327
(3S)-3-(methylamino)-N-propan-2-ylpiperidine-1-carboxamide
CID 94475900

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one?
The IUPAC name of (E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one (CID 135175923) is (E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one is C=CC(=O)N1CCC2C1CN2C/C=C/C(=O)N1CCCC(NC(C)C)C1.
What is the InChIKey of (E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one?
The InChIKey is ZLFOBMVPMFUGOL-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-4-19(25)24-12-9-17-18(24)14-22(17)10-6-8-20(26)23-11-5-7-16(13-23)21-15(2)3/h4,6,8,15-18,21H,1,5,7,9-14H2,2-3H3/b8-6+.
What are the key properties of (E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one?
(E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one has a molecular weight of 360.50 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(propan-2-ylamino)piperidin-1-yl]-4-(2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl)but-2-en-1-one is sourced from PubChem (CID 135175923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).