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

C19H22N6O2 — CID 135142861

IUPAC3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
SMILESN#CCC1CCC(n2c(C(=O)NCCO)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C19H22N6O2/c20-7-5-12-1-3-13(4-2-12)25-16-14-6-8-21-17(14)23-11-15(16)24-18(25)19(27)22-9-10-26/h6,8,11-13,26H,1-5,9-10H2,(H,21,23)(H,22,27)
InChIKeyXTIHZVSIRQCNKD-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.28
Rot. Bonds5

About 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxyethyl)-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-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide (PubChem CID 135142861) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxyethyl)-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-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
PubChem CID135142861
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide
SMILESN#CCC1CCC(n2c(C(=O)NCCO)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C19H22N6O2/c20-7-5-12-1-3-13(4-2-12)25-16-14-6-8-21-17(14)23-11-15(16)24-18(25)19(27)22-9-10-26/h6,8,11-13,26H,1-5,9-10H2,(H,21,23)(H,22,27)
InChIKeyXTIHZVSIRQCNKD-UHFFFAOYSA-N
XLogP2.28
TPSA119.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide (CID 135142861) is 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide is N#CCC1CCC(n2c(C(=O)NCCO)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide?
The InChIKey is XTIHZVSIRQCNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c20-7-5-12-1-3-13(4-2-12)25-16-14-6-8-21-17(14)23-11-15(16)24-18(25)19(27)22-9-10-26/h6,8,11-13,26H,1-5,9-10H2,(H,21,23)(H,22,27).
What are the key properties of 3-[4-(cyanomethyl)cyclohexyl]-N-(2-hydroxyethyl)-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-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide has a molecular weight of 366.43 g/mol, XLogP of 2.28, 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-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-4-carboxamide is sourced from PubChem (CID 135142861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).