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-[1-(2-methylpropyl)piperidin-4-yl]acetamide

C27H37N7O — CID 135142442

IUPAC2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-[1-(2-methylpropyl)piperidin-4-yl]acetamide
SMILESCC(C)CN1CCC(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)CC1
InChIInChI=1S/C27H37N7O/c1-18(2)17-33-13-9-20(10-14-33)31-25(35)15-24-32-23-16-30-27-22(8-12-29-27)26(23)34(24)21-5-3-19(4-6-21)7-11-28/h8,12,16,18-21H,3-7,9-10,13-15,17H2,1-2H3,(H,29,30)(H,31,35)
InChIKeySFRSQEVTJXTTHI-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.34
Rot. Bonds7

About 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-[1-(2-methylpropyl)piperidin-4-yl]acetamide

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-[1-(2-methylpropyl)piperidin-4-yl]acetamide (PubChem CID 135142442) has the molecular formula C27H37N7O and a molecular weight of 475.64 g/mol. Its IUPAC name is 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-[1-(2-methylpropyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-[1-(2-methylpropyl)piperidin-4-yl]acetamide
PubChem CID135142442
Molecular FormulaC27H37N7O
Molecular Weight475.64 g/mol
Exact Mass475.31
IUPAC Name2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-[1-(2-methylpropyl)piperidin-4-yl]acetamide
SMILESCC(C)CN1CCC(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)CC1
InChIInChI=1S/C27H37N7O/c1-18(2)17-33-13-9-20(10-14-33)31-25(35)15-24-32-23-16-30-27-22(8-12-29-27)26(23)34(24)21-5-3-19(4-6-21)7-11-28/h8,12,16,18-21H,3-7,9-10,13-15,17H2,1-2H3,(H,29,30)(H,31,35)
InChIKeySFRSQEVTJXTTHI-UHFFFAOYSA-N
XLogP4.34
TPSA102.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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-[1-(2-methylpropyl)piperidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-[1-(2-methylpropyl)piperidin-4-yl]acetamide?
The IUPAC name of 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-[1-(2-methylpropyl)piperidin-4-yl]acetamide (CID 135142442) is 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-[1-(2-methylpropyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 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-[1-(2-methylpropyl)piperidin-4-yl]acetamide?
The canonical SMILES for 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-[1-(2-methylpropyl)piperidin-4-yl]acetamide is CC(C)CN1CCC(NC(=O)Cc2nc3cnc4[nH]ccc4c3n2C2CCC(CC#N)CC2)CC1.
What is the InChIKey of 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-[1-(2-methylpropyl)piperidin-4-yl]acetamide?
The InChIKey is SFRSQEVTJXTTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O/c1-18(2)17-33-13-9-20(10-14-33)31-25(35)15-24-32-23-16-30-27-22(8-12-29-27)26(23)34(24)21-5-3-19(4-6-21)7-11-28/h8,12,16,18-21H,3-7,9-10,13-15,17H2,1-2H3,(H,29,30)(H,31,35).
What are the key properties of 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-[1-(2-methylpropyl)piperidin-4-yl]acetamide?
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-[1-(2-methylpropyl)piperidin-4-yl]acetamide has a molecular weight of 475.64 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[1-(2-methylpropyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 135142442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).