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

C31H37BrFN5O4 — CID 156892125

IUPACtert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-4-ethoxy-6-fluoropyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCCOc1nc2c(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
InChIInChI=1S/C31H37BrFN5O4/c1-7-41-29-21-15-19(10-11-23(39)36(5)6)38(27-18-14-22(27)37(16-18)30(40)42-31(2,3)4)28(21)20-13-17(9-8-12-34)24(32)25(33)26(20)35-29/h13,15,18,22,27H,7-11,14,16H2,1-6H3/t18-,22-,27+/m1/s1
InChIKeyDMHDTAMAHNFXAJ-RKQHAZBESA-N
MW642.57 g/mol
LogP6.15
Rot. Bonds8

About tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-4-ethoxy-6-fluoropyrrolo[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]-4-ethoxy-6-fluoropyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156892125) has the molecular formula C31H37BrFN5O4 and a molecular weight of 642.57 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-4-ethoxy-6-fluoropyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-4-ethoxy-6-fluoropyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID156892125
Molecular FormulaC31H37BrFN5O4
Molecular Weight642.57 g/mol
Exact Mass641.20
IUPAC Nametert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-4-ethoxy-6-fluoropyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCCOc1nc2c(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
InChIInChI=1S/C31H37BrFN5O4/c1-7-41-29-21-15-19(10-11-23(39)36(5)6)38(27-18-14-22(27)37(16-18)30(40)42-31(2,3)4)28(21)20-13-17(9-8-12-34)24(32)25(33)26(20)35-29/h13,15,18,22,27H,7-11,14,16H2,1-6H3/t18-,22-,27+/m1/s1
InChIKeyDMHDTAMAHNFXAJ-RKQHAZBESA-N
XLogP6.15
TPSA100.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.57
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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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]-4-ethoxy-6-fluoropyrrolo[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]-4-ethoxy-6-fluoropyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156892125) is tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-4-ethoxy-6-fluoropyrrolo[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]-4-ethoxy-6-fluoropyrrolo[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]-4-ethoxy-6-fluoropyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CCOc1nc2c(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]-4-ethoxy-6-fluoropyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is DMHDTAMAHNFXAJ-RKQHAZBESA-N. The full InChI is InChI=1S/C31H37BrFN5O4/c1-7-41-29-21-15-19(10-11-23(39)36(5)6)38(27-18-14-22(27)37(16-18)30(40)42-31(2,3)4)28(21)20-13-17(9-8-12-34)24(32)25(33)26(20)35-29/h13,15,18,22,27H,7-11,14,16H2,1-6H3/t18-,22-,27+/m1/s1.
What are the key properties of tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-2-[3-(dimethylamino)-3-oxopropyl]-4-ethoxy-6-fluoropyrrolo[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]-4-ethoxy-6-fluoropyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 642.57 g/mol, XLogP of 6.15, 8 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]-4-ethoxy-6-fluoropyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156892125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).