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

C29H32BrFN4O5 — CID 156892226

IUPACtert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCOC(=O)CCc1cc2c(OC)nc3c(F)c(Br)c(CCC#N)cc3c2n1[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C29H32BrFN4O5/c1-29(2,3)40-28(37)34-14-16-12-20(34)25(16)35-17(8-9-21(36)38-4)13-19-26(35)18-11-15(7-6-10-32)22(30)23(31)24(18)33-27(19)39-5/h11,13,16,20,25H,6-9,12,14H2,1-5H3/t16-,20-,25+/m1/s1
InChIKeyIOKUJNZWWSSTGK-YNSGVOSJSA-N
MW615.50 g/mol
LogP5.84
Rot. Bonds7

About tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[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)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156892226) has the molecular formula C29H32BrFN4O5 and a molecular weight of 615.50 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[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)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID156892226
Molecular FormulaC29H32BrFN4O5
Molecular Weight615.50 g/mol
Exact Mass614.15
IUPAC Nametert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCOC(=O)CCc1cc2c(OC)nc3c(F)c(Br)c(CCC#N)cc3c2n1[C@H]1[C@@H]2C[C@H]1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C29H32BrFN4O5/c1-29(2,3)40-28(37)34-14-16-12-20(34)25(16)35-17(8-9-21(36)38-4)13-19-26(35)18-11-15(7-6-10-32)22(30)23(31)24(18)33-27(19)39-5/h11,13,16,20,25H,6-9,12,14H2,1-5H3/t16-,20-,25+/m1/s1
InChIKeyIOKUJNZWWSSTGK-YNSGVOSJSA-N
XLogP5.84
TPSA106.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.50
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[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)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)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-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156892226) is tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)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-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)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-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is COC(=O)CCc1cc2c(OC)nc3c(F)c(Br)c(CCC#N)cc3c2n1[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)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is IOKUJNZWWSSTGK-YNSGVOSJSA-N. The full InChI is InChI=1S/C29H32BrFN4O5/c1-29(2,3)40-28(37)34-14-16-12-20(34)25(16)35-17(8-9-21(36)38-4)13-19-26(35)18-11-15(7-6-10-32)22(30)23(31)24(18)33-27(19)39-5/h11,13,16,20,25H,6-9,12,14H2,1-5H3/t16-,20-,25+/m1/s1.
What are the key properties of tert-butyl (1R,4R,5S)-5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[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)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 615.50 g/mol, XLogP of 5.84, 7 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-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-methoxy-2-(3-methoxy-3-oxopropyl)pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156892226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).