methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C51H55N9O6 — CID 123669121

About methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123669121) has the molecular formula C51H55N9O6 and a molecular weight of 890.06 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123669121
• Molecular Formula: C51H55N9O6
• Molecular Weight: 890.06 g/mol
• Exact Mass: 889.43
• IUPAC Name: methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3nc(C45CCC(c6cnc(C7CCCN7C(=O)C(NC(=O)OC)c7ccccc7)[nH]6)(CC4)CC5)ccc3c2)[nH]1)c1ccccc1
• InChI: InChI=1S/C51H55N9O6/c1-65-48(63)57-42(32-11-5-3-6-12-32)46(61)59-27-9-15-38(59)44-52-30-37(55-44)35-17-19-36-34(29-35)18-20-40(54-36)50-21-24-51(25-22-50,26-23-50)41-31-53-45(56-41)39-16-10-28-60(39)47(62)43(58-49(64)66-2)33-13-7-4-8-14-33/h3-8,11-14,17-20,29-31,38-39,42-43H,9-10,15-16,21-28H2,1-2H3,(H,52,55)(H,53,56)(H,57,63)(H,58,64)
• InChIKey: IJOTXUHMKABENE-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.06
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123669121) is methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3nc(C45CCC(c6cnc(C7CCCN7C(=O)C(NC(=O)OC)c7ccccc7)[nH]6)(CC4)CC5)ccc3c2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is IJOTXUHMKABENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N9O6/c1-65-48(63)57-42(32-11-5-3-6-12-32)46(61)59-27-9-15-38(59)44-52-30-37(55-44)35-17-19-36-34(29-35)18-20-40(54-36)50-21-24-51(25-22-50,26-23-50)41-31-53-45(56-41)39-16-10-28-60(39)47(62)43(58-49(64)66-2)33-13-7-4-8-14-33/h3-8,11-14,17-20,29-31,38-39,42-43H,9-10,15-16,21-28H2,1-2H3,(H,52,55)(H,53,56)(H,57,63)(H,58,64).

What are the key properties of methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 890.06 g/mol, XLogP of 8.41, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123669121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).