N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide

C28H35N7O — CID 135143030

About N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide

N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide (PubChem CID 135143030) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide.

Molecular Properties

• Compound Name: N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide
• PubChem CID: 135143030
• Molecular Formula: C28H35N7O
• Molecular Weight: 485.64 g/mol
• Exact Mass: 485.29
• IUPAC Name: N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide
• SMILES: N#CCC1CCC(n2c(CO/N=C(\N)C34CC5CC(CC(C5)C3)C4)nc3cnc4[nH]ccc4c32)CC1
• InChI: InChI=1S/C28H35N7O/c29-7-5-17-1-3-21(4-2-17)35-24(33-23-15-32-26-22(25(23)35)6-8-31-26)16-36-34-27(30)28-12-18-9-19(13-28)11-20(10-18)14-28/h6,8,15,17-21H,1-5,9-14,16H2,(H2,30,34)(H,31,32)
• InChIKey: LQGHOWBFKUTBEI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 117.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.64
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide?

The IUPAC name of N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide (CID 135143030) is N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide.

What is the SMILES notation for N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide?

The canonical SMILES for N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide is N#CCC1CCC(n2c(CO/N=C(\N)C34CC5CC(CC(C5)C3)C4)nc3cnc4[nH]ccc4c32)CC1.

What is the InChIKey of N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide?

The InChIKey is LQGHOWBFKUTBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O/c29-7-5-17-1-3-21(4-2-17)35-24(33-23-15-32-26-22(25(23)35)6-8-31-26)16-36-34-27(30)28-12-18-9-19(13-28)11-20(10-18)14-28/h6,8,15,17-21H,1-5,9-14,16H2,(H2,30,34)(H,31,32).

What are the key properties of N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide?

N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide has a molecular weight of 485.64 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methoxy]adamantane-1-carboximidamide is sourced from PubChem (CID 135143030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).