8-[2-(2-methylpiperidin-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

C21H24N6O2 — CID 110219460

IUPAC8-[2-(2-methylpiperidin-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
SMILESCC1CCCCN1C(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21
InChIInChI=1S/C21H24N6O2/c1-15-7-5-6-11-24(15)18(28)14-26-20-17(19-22-10-12-25(19)21(26)29)13-23-27(20)16-8-3-2-4-9-16/h2-4,8-9,13,15H,5-7,10-12,14H2,1H3
InChIKeyHAHPRAQRZPZFRM-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.28
Rot. Bonds3

About 8-[2-(2-methylpiperidin-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

8-[2-(2-methylpiperidin-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 (PubChem CID 110219460) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 8-[2-(2-methylpiperidin-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.

Molecular Properties

Compound Name8-[2-(2-methylpiperidin-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
PubChem CID110219460
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name8-[2-(2-methylpiperidin-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
SMILESCC1CCCCN1C(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21
InChIInChI=1S/C21H24N6O2/c1-15-7-5-6-11-24(15)18(28)14-26-20-17(19-22-10-12-25(19)21(26)29)13-23-27(20)16-8-3-2-4-9-16/h2-4,8-9,13,15H,5-7,10-12,14H2,1H3
InChIKeyHAHPRAQRZPZFRM-UHFFFAOYSA-N
XLogP2.28
TPSA74.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[2-(2-methylpiperidin-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 with MolForge

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Related Compounds

N-[(1R,2S)-2-methylcyclohexyl]-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 92583869
7-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-pyrimido[1,2-c]quinazolin-6-one
CID 110214353
3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-7-phenylpyrazolo[5,4-d]triazin-4-one
CID 1444505
N-[(2-fluorophenyl)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 46952561
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 95633290
(5R)-5-methyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 2453229
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 55566069
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7382226
1-[(2R)-2-methylpiperidin-1-yl]-2-[4-[(2S)-2-phenylpropyl]piperazin-1-yl]ethanone
CID 95353092
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 55326454
2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 47150555
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576044

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-methylpiperidin-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?
The IUPAC name of 8-[2-(2-methylpiperidin-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 110219460) is 8-[2-(2-methylpiperidin-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.
What is the SMILES notation for 8-[2-(2-methylpiperidin-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?
The canonical SMILES for 8-[2-(2-methylpiperidin-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 is CC1CCCCN1C(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21.
What is the InChIKey of 8-[2-(2-methylpiperidin-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?
The InChIKey is HAHPRAQRZPZFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-15-7-5-6-11-24(15)18(28)14-26-20-17(19-22-10-12-25(19)21(26)29)13-23-27(20)16-8-3-2-4-9-16/h2-4,8-9,13,15H,5-7,10-12,14H2,1H3.
What are the key properties of 8-[2-(2-methylpiperidin-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?
8-[2-(2-methylpiperidin-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 has a molecular weight of 392.46 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-methylpiperidin-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 is sourced from PubChem (CID 110219460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).