tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C34H38Cl2FN5O4 — CID 172520589

About tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 172520589) has the molecular formula C34H38Cl2FN5O4 and a molecular weight of 670.61 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 172520589
• Molecular Formula: C34H38Cl2FN5O4
• Molecular Weight: 670.61 g/mol
• Exact Mass: 669.23
• IUPAC Name: tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c(N(C(=O)OC(C)(C)C)[C@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)c1N
• InChI: InChI=1S/C34H38Cl2FN5O4/c1-17-27(39)30(21-14-18(10-9-13-38)24(26(37)28(21)40-17)20-11-8-12-22(35)25(20)36)42(32(44)46-34(5,6)7)29-19-15-23(29)41(16-19)31(43)45-33(2,3)4/h8,11-12,14,19,23,29H,9-10,15-16,39H2,1-7H3/t19-,23-,29+/m1/s1
• InChIKey: FZXGTSJDKHAJNF-CERFGUIQSA-N
• XLogP: 8.44
• TPSA: 121.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.61
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 172520589) is tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c(N(C(=O)OC(C)(C)C)[C@H]2[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)c1N.

What is the InChIKey of tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is FZXGTSJDKHAJNF-CERFGUIQSA-N. The full InChI is InChI=1S/C34H38Cl2FN5O4/c1-17-27(39)30(21-14-18(10-9-13-38)24(26(37)28(21)40-17)20-11-8-12-22(35)25(20)36)42(32(44)46-34(5,6)7)29-19-15-23(29)41(16-19)31(43)45-33(2,3)4/h8,11-12,14,19,23,29H,9-10,15-16,39H2,1-7H3/t19-,23-,29+/m1/s1.

What are the key properties of tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 670.61 g/mol, XLogP of 8.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R,5S)-5-[[3-amino-6-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-8-fluoro-2-methylquinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 172520589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).