3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide

C21H26N6O2 — CID 135142456

IUPAC3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
SMILESCC(C)(O)CNC(=O)c1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1
InChIInChI=1S/C21H26N6O2/c1-21(2,29)12-25-20(28)19-26-16-11-24-18-15(8-10-23-18)17(16)27(19)14-5-3-13(4-6-14)7-9-22/h8,10-11,13-14,29H,3-7,12H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyJDOSSKSQTWYHPE-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.06
Rot. Bonds5

About 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide

3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide (PubChem CID 135142456) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide.

Molecular Properties

Compound Name3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
PubChem CID135142456
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
SMILESCC(C)(O)CNC(=O)c1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1
InChIInChI=1S/C21H26N6O2/c1-21(2,29)12-25-20(28)19-26-16-11-24-18-15(8-10-23-18)17(16)27(19)14-5-3-13(4-6-14)7-9-22/h8,10-11,13-14,29H,3-7,12H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyJDOSSKSQTWYHPE-UHFFFAOYSA-N
XLogP3.06
TPSA119.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
The IUPAC name of 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide (CID 135142456) is 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide.
What is the SMILES notation for 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
The canonical SMILES for 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide is CC(C)(O)CNC(=O)c1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1.
What is the InChIKey of 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
The InChIKey is JDOSSKSQTWYHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-21(2,29)12-25-20(28)19-26-16-11-24-18-15(8-10-23-18)17(16)27(19)14-5-3-13(4-6-14)7-9-22/h8,10-11,13-14,29H,3-7,12H2,1-2H3,(H,23,24)(H,25,28).
What are the key properties of 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxy-2-methylpropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide is sourced from PubChem (CID 135142456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).