6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid

C42H47N7O4 — CID 151687874

About 6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid

6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid (PubChem CID 151687874) has the molecular formula C42H47N7O4 and a molecular weight of 713.88 g/mol. Its IUPAC name is 6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid
• PubChem CID: 151687874
• Molecular Formula: C42H47N7O4
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.37
• IUPAC Name: 6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid
• SMILES: COC(=O)NC(CN1C2CCC(C2)C1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CC7(CC7)CN6C(=O)O)[nH]5)ccc4c3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C42H47N7O4/c1-24(2)35(47-40(50)53-3)22-48-32-13-12-31(18-32)37(48)39-44-20-33(46-39)26-6-4-25(5-7-26)27-8-9-29-17-30(11-10-28(29)16-27)34-21-43-38(45-34)36-19-42(14-15-42)23-49(36)41(51)52/h4-11,16-17,20-21,24,31-32,35-37H,12-15,18-19,22-23H2,1-3H3,(H,43,45)(H,44,46)(H,47,50)(H,51,52)
• InChIKey: RBXRLRNCRWCSNK-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 139.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid?

The IUPAC name of 6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid (CID 151687874) is 6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid.

What is the SMILES notation for 6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid?

The canonical SMILES for 6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid is COC(=O)NC(CN1C2CCC(C2)C1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CC7(CC7)CN6C(=O)O)[nH]5)ccc4c3)cc2)[nH]1)C(C)C.

What is the InChIKey of 6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid?

The InChIKey is RBXRLRNCRWCSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N7O4/c1-24(2)35(47-40(50)53-3)22-48-32-13-12-31(18-32)37(48)39-44-20-33(46-39)26-6-4-25(5-7-26)27-8-9-29-17-30(11-10-28(29)16-27)34-21-43-38(45-34)36-19-42(14-15-42)23-49(36)41(51)52/h4-11,16-17,20-21,24,31-32,35-37H,12-15,18-19,22-23H2,1-3H3,(H,43,45)(H,44,46)(H,47,50)(H,51,52).

What are the key properties of 6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid?

6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid has a molecular weight of 713.88 g/mol, XLogP of 8.40, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[6-[4-[2-[2-[2-(methoxycarbonylamino)-3-methylbutyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid is sourced from PubChem (CID 151687874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).