methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H44N6O5 — CID 144904336

About methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144904336) has the molecular formula C38H44N6O5 and a molecular weight of 664.81 g/mol. Its IUPAC name is methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144904336
• Molecular Formula: C38H44N6O5
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.34
• IUPAC Name: methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC2(CC1c1ncc(-c3ccc(-c4ccc(-c5cnc(C6CC7CCC6C7)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C
• InChI: InChI=1S/C38H44N6O5/c1-22(2)33(43-37(46)47-3)36(45)44-21-38(48-14-15-49-38)18-32(44)35-40-20-31(42-35)27-12-8-25(9-13-27)24-6-10-26(11-7-24)30-19-39-34(41-30)29-17-23-4-5-28(29)16-23/h6-13,19-20,22-23,28-29,32-33H,4-5,14-18,21H2,1-3H3,(H,39,41)(H,40,42)(H,43,46)
• InChIKey: XQTGFGPTUDXWKP-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 134.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144904336) is methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC2(CC1c1ncc(-c3ccc(-c4ccc(-c5cnc(C6CC7CCC6C7)[nH]5)cc4)cc3)[nH]1)OCCO2)C(C)C.

What is the InChIKey of methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XQTGFGPTUDXWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O5/c1-22(2)33(43-37(46)47-3)36(45)44-21-38(48-14-15-49-38)18-32(44)35-40-20-31(42-35)27-12-8-25(9-13-27)24-6-10-26(11-7-24)30-19-39-34(41-30)29-17-23-4-5-28(29)16-23/h6-13,19-20,22-23,28-29,32-33H,4-5,14-18,21H2,1-3H3,(H,39,41)(H,40,42)(H,43,46).

What are the key properties of methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 664.81 g/mol, XLogP of 6.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[8-[5-[4-[4-[2-(2-bicyclo[2.2.1]heptanyl)-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144904336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).