2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone

C21H28N6O — CID 135142932

IUPAC2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESCn1c(CC(=O)N2CCC(N3CCCCC3)CC2)nc2cnc3[nH]ccc3c21
InChIInChI=1S/C21H28N6O/c1-25-18(24-17-14-23-21-16(20(17)25)5-8-22-21)13-19(28)27-11-6-15(7-12-27)26-9-3-2-4-10-26/h5,8,14-15H,2-4,6-7,9-13H2,1H3,(H,22,23)
InChIKeyFJOALFVBDMEQNJ-UHFFFAOYSA-N
MW380.50 g/mol
LogP2.47
Rot. Bonds3

About 2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone

2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone (PubChem CID 135142932) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
PubChem CID135142932
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
SMILESCn1c(CC(=O)N2CCC(N3CCCCC3)CC2)nc2cnc3[nH]ccc3c21
InChIInChI=1S/C21H28N6O/c1-25-18(24-17-14-23-21-16(20(17)25)5-8-22-21)13-19(28)27-11-6-15(7-12-27)26-9-3-2-4-10-26/h5,8,14-15H,2-4,6-7,9-13H2,1H3,(H,22,23)
InChIKeyFJOALFVBDMEQNJ-UHFFFAOYSA-N
XLogP2.47
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

N-(2,2-dimethylpropyl)-2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)acetamide
CID 135142881
2-[4-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135142705
2-[3-(4-methanimidoylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-1-(4-methoxypiperidin-1-yl)ethanone
CID 146213270
2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137100
2-[4-[[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]methyl]cyclohexyl]acetonitrile
CID 167174968
[3-(1-methylpyrrolidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol
CID 174352526
13-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one
CID 57405931
2-[3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 58395541
N-(2-hydroxy-2-methylpropyl)-2-[3-(4-prop-2-ynylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 163800455
4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
CID 58394983
2-[4-[4-(4-hydroxypiperidine-1-carbonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135143024
3-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394551

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone (CID 135142932) is 2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone is Cn1c(CC(=O)N2CCC(N3CCCCC3)CC2)nc2cnc3[nH]ccc3c21.
What is the InChIKey of 2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
The InChIKey is FJOALFVBDMEQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-25-18(24-17-14-23-21-16(20(17)25)5-8-22-21)13-19(28)27-11-6-15(7-12-27)26-9-3-2-4-10-26/h5,8,14-15H,2-4,6-7,9-13H2,1H3,(H,22,23).
What are the key properties of 2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone?
2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone has a molecular weight of 380.50 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 135142932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).