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

C20H24N6O2 — CID 95808452

IUPAC4-[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
SMILESC[C@@H]1C[C@H](C)CN(C(=O)Cn2nc3n(c2=O)-c2ccccc2C2=NCCN23)C1
InChIInChI=1S/C20H24N6O2/c1-13-9-14(2)11-23(10-13)17(27)12-25-20(28)26-16-6-4-3-5-15(16)18-21-7-8-24(18)19(26)22-25/h3-6,13-14H,7-12H2,1-2H3/t13-,14+
InChIKeyMTJQWZSPWZYCIC-OKILXGFUSA-N
MW380.45 g/mol
LogP1.12
Rot. Bonds2

About 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

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 (PubChem CID 95808452) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID95808452
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name4-[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
SMILESC[C@@H]1C[C@H](C)CN(C(=O)Cn2nc3n(c2=O)-c2ccccc2C2=NCCN23)C1
InChIInChI=1S/C20H24N6O2/c1-13-9-14(2)11-23(10-13)17(27)12-25-20(28)26-16-6-4-3-5-15(16)18-21-7-8-24(18)19(26)22-25/h3-6,13-14H,7-12H2,1-2H3/t13-,14+
InChIKeyMTJQWZSPWZYCIC-OKILXGFUSA-N
XLogP1.12
TPSA75.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-[2-(2,3-dihydroindol-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 46960097
15-chloro-4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-2,4,5,7,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),5,10,13,15-pentaen-3-one
CID 110219784
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-cyclopentyl-2-(5-oxo-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7,9,11,13-pentaen-4-yl)acetamide
CID 95802865
2-(5-oxo-1,3,4,6,14-pentazatetracyclo[11.4.0.02,6.07,12]heptadeca-2,7,9,11,13-pentaen-4-yl)-N-(2-phenylethyl)acetamide
CID 46960108
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
2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 94683251
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-8-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 94683252
2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-methoxy-6-phenylpyridazin-3-one
CID 97458800
N-cyclopropyl-2-(5-oxo-2,3-dihydroimidazo[1,2-c]quinazolin-6-yl)acetamide
CID 16675590
1-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethyl-3H-quinolin-2-one
CID 97458315
3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1-phenylimidazolidine-2,4-dione
CID 60519605

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@H](C)CN(C(=O)Cn2nc3n(c2=O)-c2ccccc2C2=NCCN23)C1.
What is the InChIKey of 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?
The InChIKey is MTJQWZSPWZYCIC-OKILXGFUSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-13-9-14(2)11-23(10-13)17(27)12-25-20(28)26-16-6-4-3-5-15(16)18-21-7-8-24(18)19(26)22-25/h3-6,13-14H,7-12H2,1-2H3/t13-,14+.
What are the key properties of 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?
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 has a molecular weight of 380.45 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95808452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).