(1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H22N2O3 — CID 29149256

IUPAC(1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@@H]1CCCN(C(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)C1
InChIInChI=1S/C17H22N2O3/c1-10-3-2-6-18(8-10)13(20)9-19-16(21)14-11-4-5-12(7-11)15(14)17(19)22/h4-5,10-12,14-15H,2-3,6-9H2,1H3/t10-,11-,12+,14+,15+/m1/s1
InChIKeyQYFGPQIWWMPKDY-MUGBGTHKSA-N
MW302.37 g/mol
LogP1.05
Rot. Bonds2

About (1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 29149256) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID29149256
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@@H]1CCCN(C(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)C1
InChIInChI=1S/C17H22N2O3/c1-10-3-2-6-18(8-10)13(20)9-19-16(21)14-11-4-5-12(7-11)15(14)17(19)22/h4-5,10-12,14-15H,2-3,6-9H2,1H3/t10-,11-,12+,14+,15+/m1/s1
InChIKeyQYFGPQIWWMPKDY-MUGBGTHKSA-N
XLogP1.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6S,7S)-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 29149257
(1R,2S,6R,7R)-4-[2-[4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124753926
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51149760
(1R,2R,6R,7R)-4-(2-oxo-2-piperidin-1-ylethyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450199
(1R,2R,6S,7R)-4-[2-[(1R,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711684
(2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 66794901
(2R)-1-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 98058655
(5R)-5-tert-butyl-3-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 124885376
(1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98228796
(2R)-2-methyl-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1455491
(1S,2R,6R,7S)-4-(2-oxo-2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124715198
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 29149256) is (1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C[C@@H]1CCCN(C(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)C1.
What is the InChIKey of (1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QYFGPQIWWMPKDY-MUGBGTHKSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-10-3-2-6-18(8-10)13(20)9-19-16(21)14-11-4-5-12(7-11)15(14)17(19)22/h4-5,10-12,14-15H,2-3,6-9H2,1H3/t10-,11-,12+,14+,15+/m1/s1.
What are the key properties of (1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 302.37 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 29149256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).