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-(2-cyano-2-methylpropyl)acetamide

C23H27N7O — CID 134611580

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-(2-cyano-2-methylpropyl)acetamide
SMILESCC(C)(C#N)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1
InChIInChI=1S/C23H27N7O/c1-23(2,13-25)14-28-20(31)11-19-29-18-12-27-22-17(8-10-26-22)21(18)30(19)16-5-3-15(4-6-16)7-9-24/h8,10,12,15-16H,3-7,11,14H2,1-2H3,(H,26,27)(H,28,31)
InChIKeyCRBPNYKHFXDNRW-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.77
Rot. Bonds6

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-(2-cyano-2-methylpropyl)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-(2-cyano-2-methylpropyl)acetamide (PubChem CID 134611580) has the molecular formula C23H27N7O and a molecular weight of 417.52 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-(2-cyano-2-methylpropyl)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-(2-cyano-2-methylpropyl)acetamide
PubChem CID134611580
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
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-(2-cyano-2-methylpropyl)acetamide
SMILESCC(C)(C#N)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1
InChIInChI=1S/C23H27N7O/c1-23(2,13-25)14-28-20(31)11-19-29-18-12-27-22-17(8-10-26-22)21(18)30(19)16-5-3-15(4-6-16)7-9-24/h8,10,12,15-16H,3-7,11,14H2,1-2H3,(H,26,27)(H,28,31)
InChIKeyCRBPNYKHFXDNRW-UHFFFAOYSA-N
XLogP3.77
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.77
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-(2-cyano-2-methylpropyl)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-(2-cyano-2-methylpropyl)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-(2-cyano-2-methylpropyl)acetamide (CID 134611580) 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-(2-cyano-2-methylpropyl)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-(2-cyano-2-methylpropyl)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-(2-cyano-2-methylpropyl)acetamide is CC(C)(C#N)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)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-(2-cyano-2-methylpropyl)acetamide?
The InChIKey is CRBPNYKHFXDNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-23(2,13-25)14-28-20(31)11-19-29-18-12-27-22-17(8-10-26-22)21(18)30(19)16-5-3-15(4-6-16)7-9-24/h8,10,12,15-16H,3-7,11,14H2,1-2H3,(H,26,27)(H,28,31).
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-(2-cyano-2-methylpropyl)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-(2-cyano-2-methylpropyl)acetamide has a molecular weight of 417.52 g/mol, XLogP of 3.77, 6 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-(2-cyano-2-methylpropyl)acetamide is sourced from PubChem (CID 134611580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).