(1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H22N2O3 — CID 98151273

IUPAC(1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H22N2O3/c25-18(23-10-8-15(9-11-23)14-4-2-1-3-5-14)13-24-21(26)19-16-6-7-17(12-16)20(19)22(24)27/h1-8,16-17,19-20H,9-13H2/t16-,17-,19-,20+/m0/s1
InChIKeyBTXJCYPAPYUGFZ-QGZVKYPTSA-N
MW362.43 g/mol
LogP2.11
Rot. Bonds3

About (1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98151273) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98151273
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C22H22N2O3/c25-18(23-10-8-15(9-11-23)14-4-2-1-3-5-14)13-24-21(26)19-16-6-7-17(12-16)20(19)22(24)27/h1-8,16-17,19-20H,9-13H2/t16-,17-,19-,20+/m0/s1
InChIKeyBTXJCYPAPYUGFZ-QGZVKYPTSA-N
XLogP2.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.11
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

4-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23994369
(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
(5R)-5-cyclopropyl-5-methyl-3-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]imidazolidine-2,4-dione
CID 8576335
(3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51511306
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,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
4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]piperazin-2-one
CID 8548443
(1R,2S,6S,7R)-4-[2-[3,5-dioxo-4-(2-phenylethyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98246355
(5R,9S)-7,7,9-trimethyl-3-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2525417
(1R,2R,6S,7R)-4-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98182204
3-amino-3-methyl-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
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[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98151273) is (1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of (1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BTXJCYPAPYUGFZ-QGZVKYPTSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-18(23-10-8-15(9-11-23)14-4-2-1-3-5-14)13-24-21(26)19-16-6-7-17(12-16)20(19)22(24)27/h1-8,16-17,19-20H,9-13H2/t16-,17-,19-,20+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 362.43 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98151273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).