[(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate

C22H27N7O4 — CID 174210857

About [(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate

[(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate (PubChem CID 174210857) has the molecular formula C22H27N7O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is [(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate.

Molecular Properties

• Compound Name: [(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate
• PubChem CID: 174210857
• Molecular Formula: C22H27N7O4
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.21
• IUPAC Name: [(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate
• SMILES: C[C@@H](OC(=O)CCCC[N+](=O)[O-])c1nc2cnc3[nH]ccc3c2n1N1CCC(CC#N)CC1
• InChI: InChI=1S/C22H27N7O4/c1-15(33-19(30)4-2-3-11-28(31)32)22-26-18-14-25-21-17(6-10-24-21)20(18)29(22)27-12-7-16(5-9-23)8-13-27/h6,10,14-16H,2-5,7-8,11-13H2,1H3,(H,24,25)/t15-/m1/s1
• InChIKey: QIGMRSRSYCHSLT-OAHLLOKOSA-N
• XLogP: 3.23
• TPSA: 142.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate?

The IUPAC name of [(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate (CID 174210857) is [(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate.

What is the SMILES notation for [(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate?

The canonical SMILES for [(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate is C[C@@H](OC(=O)CCCC[N+](=O)[O-])c1nc2cnc3[nH]ccc3c2n1N1CCC(CC#N)CC1.

What is the InChIKey of [(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate?

The InChIKey is QIGMRSRSYCHSLT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27N7O4/c1-15(33-19(30)4-2-3-11-28(31)32)22-26-18-14-25-21-17(6-10-24-21)20(18)29(22)27-12-7-16(5-9-23)8-13-27/h6,10,14-16H,2-5,7-8,11-13H2,1H3,(H,24,25)/t15-/m1/s1.

What are the key properties of [(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate?

[(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate has a molecular weight of 453.50 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl] 5-nitropentanoate is sourced from PubChem (CID 174210857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).