tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C48H46F2N6O5 — CID 168734473

About tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 168734473) has the molecular formula C48H46F2N6O5 and a molecular weight of 824.93 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 168734473
• Molecular Formula: C48H46F2N6O5
• Molecular Weight: 824.93 g/mol
• Exact Mass: 824.35
• IUPAC Name: tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: Cc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1cc(CN1CCN(C(=O)OCc3ccccc3)CC1=O)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C48H46F2N6O5/c1-28-36-23-34(25-53-18-19-54(26-40(53)57)46(58)60-27-29-10-6-5-7-11-29)56(44-32-21-39(44)55(24-32)47(59)61-48(2,3)4)45(36)38-20-31(13-9-17-51)41(42(50)43(38)52-28)35-14-8-12-30-15-16-33(49)22-37(30)35/h5-8,10-12,14-16,20,22-23,32,39,44H,9,13,18-19,21,24-27H2,1-4H3/t32-,39-,44+/m1/s1
• InChIKey: VWTXBFMAXBZCPP-HHFHTGCCSA-N
• XLogP: 9.21
• TPSA: 121.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.93
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 168734473) is tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is Cc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1cc(CN1CCN(C(=O)OCc3ccccc3)CC1=O)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is VWTXBFMAXBZCPP-HHFHTGCCSA-N. The full InChI is InChI=1S/C48H46F2N6O5/c1-28-36-23-34(25-53-18-19-54(26-40(53)57)46(58)60-27-29-10-6-5-7-11-29)56(44-32-21-39(44)55(24-32)47(59)61-48(2,3)4)45(36)38-20-31(13-9-17-51)41(42(50)43(38)52-28)35-14-8-12-30-15-16-33(49)22-37(30)35/h5-8,10-12,14-16,20,22-23,32,39,44H,9,13,18-19,21,24-27H2,1-4H3/t32-,39-,44+/m1/s1.

What are the key properties of tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 824.93 g/mol, XLogP of 9.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R,5S)-5-[8-(2-cyanoethyl)-6-fluoro-7-(7-fluoronaphthalen-1-yl)-4-methyl-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 168734473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).