8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one

C23H28N6O3 — CID 95808184

IUPAC8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one
SMILESCOc1ccc(-n2ncc3c2N(CC(=O)N2C[C@@H](C)C[C@H](C)C2)C(=O)N2CCN=C32)cc1
InChIInChI=1S/C23H28N6O3/c1-15-10-16(2)13-26(12-15)20(30)14-28-22-19(21-24-8-9-27(21)23(28)31)11-25-29(22)17-4-6-18(32-3)7-5-17/h4-7,11,15-16H,8-10,12-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyUTWMFRMBJOORKB-HOTGVXAUSA-N
MW436.52 g/mol
LogP2.39
Rot. Bonds4

About 8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one

8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one (PubChem CID 95808184) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one.

Molecular Properties

Compound Name8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one
PubChem CID95808184
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one
SMILESCOc1ccc(-n2ncc3c2N(CC(=O)N2C[C@@H](C)C[C@H](C)C2)C(=O)N2CCN=C32)cc1
InChIInChI=1S/C23H28N6O3/c1-15-10-16(2)13-26(12-15)20(30)14-28-22-19(21-24-8-9-27(21)23(28)31)11-25-29(22)17-4-6-18(32-3)7-5-17/h4-7,11,15-16H,8-10,12-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyUTWMFRMBJOORKB-HOTGVXAUSA-N
XLogP2.39
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methoxyphenyl)methyl]-2-(8-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3-trien-7-yl)acetamide
CID 46952558
1-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3-(4-methoxyphenyl)imidazolidine-2,4,5-trione
CID 7888420
8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one
CID 92575900
7-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-pyrimido[1,2-c]quinazolin-6-one
CID 95798378
N-(3-ethoxypropyl)-2-(7-oxo-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-8-yl)acetamide
CID 46952566
4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),5,10,12,14-pentaen-3-one
CID 95808452
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-phenylimidazolidine-2,4-dione
CID 60519605
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100848998
(6S)-1-(4-methoxyphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 29101010
(3R,5R)-N-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3,5-dimethylpiperidine-1-carboxamide
CID 7244149
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30741331
1-(3,5-dimethylpiperidin-1-yl)-2-[[1-(4-methoxyphenyl)-2-methylpropyl]amino]ethanone
CID 112796946

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one?
The IUPAC name of 8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one (CID 95808184) is 8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one.
What is the SMILES notation for 8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one?
The canonical SMILES for 8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one is COc1ccc(-n2ncc3c2N(CC(=O)N2C[C@@H](C)C[C@H](C)C2)C(=O)N2CCN=C32)cc1.
What is the InChIKey of 8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one?
The InChIKey is UTWMFRMBJOORKB-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-15-10-16(2)13-26(12-15)20(30)14-28-22-19(21-24-8-9-27(21)23(28)31)11-25-29(22)17-4-6-18(32-3)7-5-17/h4-7,11,15-16H,8-10,12-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one?
8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one has a molecular weight of 436.52 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-10-(4-methoxyphenyl)-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one is sourced from PubChem (CID 95808184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).