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

C18H25N5O3S — CID 118408696

IUPAC1-[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
SMILESCNS(=O)(=O)CC1CCC(n2c(COC)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C18H25N5O3S/c1-19-27(24,25)11-12-3-5-13(6-4-12)23-16(10-26-2)22-15-9-21-18-14(17(15)23)7-8-20-18/h7-9,12-13,19H,3-6,10-11H2,1-2H3,(H,20,21)
InChIKeyPQYNGOOUEGPKGA-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.34
Rot. Bonds6

About 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

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 (PubChem CID 118408696) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID118408696
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name1-[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
SMILESCNS(=O)(=O)CC1CCC(n2c(COC)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C18H25N5O3S/c1-19-27(24,25)11-12-3-5-13(6-4-12)23-16(10-26-2)22-15-9-21-18-14(17(15)23)7-8-20-18/h7-9,12-13,19H,3-6,10-11H2,1-2H3,(H,20,21)
InChIKeyPQYNGOOUEGPKGA-UHFFFAOYSA-N
XLogP2.34
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
N-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]ethanesulfonamide
CID 163926356
N-methyl-1-[3-[4-(2-methylphenyl)sulfonyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclobutyl]methanesulfonamide
CID 156789286
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
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
N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]-2-methylpropanimidamide
CID 175972297
2-[4-[4-(1-methylsulfonylazetidin-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile;molecular hydrogen
CID 142379859
[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
N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide
CID 135143030
4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-N-methylcyclohexan-1-amine
CID 67343208
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNS(=O)(=O)CC1CCC(n2c(COC)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 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?
The InChIKey is PQYNGOOUEGPKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-19-27(24,25)11-12-3-5-13(6-4-12)23-16(10-26-2)22-15-9-21-18-14(17(15)23)7-8-20-18/h7-9,12-13,19H,3-6,10-11H2,1-2H3,(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 391.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118408696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).