tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C30H35BrFN5O4 — CID 156892124

About tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156892124) has the molecular formula C30H35BrFN5O4 and a molecular weight of 628.54 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• PubChem CID: 156892124
• Molecular Formula: C30H35BrFN5O4
• Molecular Weight: 628.54 g/mol
• Exact Mass: 627.19
• IUPAC Name: tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
• SMILES: COc1nc2c(F)c(Br)c(CCC#N)cc2c2c1cc(CCC(=O)N(C)C)n2[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C30H35BrFN5O4/c1-30(2,3)41-29(39)36-15-17-13-21(36)26(17)37-18(9-10-22(38)35(4)5)14-20-27(37)19-12-16(8-7-11-33)23(31)24(32)25(19)34-28(20)40-6/h12,14,17,21,26H,7-10,13,15H2,1-6H3/t17-,21-,26+/m1/s1
• InChIKey: UDFPFNCEMSZZTQ-GZAUMTHMSA-N
• XLogP: 5.76
• TPSA: 100.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.54
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156892124) is tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[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-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is COc1nc2c(F)c(Br)c(CCC#N)cc2c2c1cc(CCC(=O)N(C)C)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-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

The InChIKey is UDFPFNCEMSZZTQ-GZAUMTHMSA-N. The full InChI is InChI=1S/C30H35BrFN5O4/c1-30(2,3)41-29(39)36-15-17-13-21(36)26(17)37-18(9-10-22(38)35(4)5)14-20-27(37)19-12-16(8-7-11-33)23(31)24(32)25(19)34-28(20)40-6/h12,14,17,21,26H,7-10,13,15H2,1-6H3/t17-,21-,26+/m1/s1.

What are the key properties of tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?

tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 628.54 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-6-fluoro-4-methoxypyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156892124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).