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

C23H30N6O2 — CID 146213270

IUPAC2-[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
SMILES[H]/N=C/C1CCC(n2c(CC(=O)N3CCC(OC)CC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C23H30N6O2/c1-31-17-7-10-28(11-8-17)21(30)12-20-27-19-14-26-23-18(6-9-25-23)22(19)29(20)16-4-2-15(13-24)3-5-16/h6,9,13-17,24H,2-5,7-8,10-12H2,1H3,(H,25,26)/b24-13+
InChIKeyJISVVAPXCIXJLI-ZMOGYAJESA-N
MW422.53 g/mol
LogP3.47
Rot. Bonds5

About 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

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 (PubChem CID 146213270) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID146213270
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name2-[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
SMILES[H]/N=C/C1CCC(n2c(CC(=O)N3CCC(OC)CC3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C23H30N6O2/c1-31-17-7-10-28(11-8-17)21(30)12-20-27-19-14-26-23-18(6-9-25-23)22(19)29(20)16-4-2-15(13-24)3-5-16/h6,9,13-17,24H,2-5,7-8,10-12H2,1H3,(H,25,26)/b24-13+
InChIKeyJISVVAPXCIXJLI-ZMOGYAJESA-N
XLogP3.47
TPSA99.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-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
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
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
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
N-[[3-[4-(methoxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
CID 67346165
1-[4-[4-(methoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]-N-methylmethanesulfonamide
CID 118408696
2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 135142637
[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
2-[3-[4-(methylsulfonylmethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 123897610
cyclopropylmethyl N-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate
CID 58395407

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/C1CCC(n2c(CC(=O)N3CCC(OC)CC3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 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?
The InChIKey is JISVVAPXCIXJLI-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H30N6O2/c1-31-17-7-10-28(11-8-17)21(30)12-20-27-19-14-26-23-18(6-9-25-23)22(19)29(20)16-4-2-15(13-24)3-5-16/h6,9,13-17,24H,2-5,7-8,10-12H2,1H3,(H,25,26)/b24-13+.
What are the key properties of 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?
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 has a molecular weight of 422.53 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146213270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).