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

C30H35BrFN5O3 — CID 156892160

IUPACtert-butyl 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(F)c(Br)c(CCC#N)cc2c2c1ccn2C1C2CC1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C30H35BrFN5O3/c1-30(2,3)40-29(38)37-15-18-14-22(37)26(18)36-12-9-20-27(36)21-13-17(7-5-10-33)23(31)24(32)25(21)34-28(20)39-16-19-8-6-11-35(19)4/h9,12-13,18-19,22,26H,5-8,11,14-16H2,1-4H3/t18?,19-,22?,26?/m0/s1
InChIKeyXQZJQYZJSXKVHS-IGTMZXBOSA-N
MW612.54 g/mol
LogP6.20
Rot. Bonds6

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

tert-butyl 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156892160) has the molecular formula C30H35BrFN5O3 and a molecular weight of 612.54 g/mol. Its IUPAC name is tert-butyl 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID156892160
Molecular FormulaC30H35BrFN5O3
Molecular Weight612.54 g/mol
Exact Mass611.19
IUPAC Nametert-butyl 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(F)c(Br)c(CCC#N)cc2c2c1ccn2C1C2CC1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C30H35BrFN5O3/c1-30(2,3)40-29(38)37-15-18-14-22(37)26(18)36-12-9-20-27(36)21-13-17(7-5-10-33)23(31)24(32)25(21)34-28(20)39-16-19-8-6-11-35(19)4/h9,12-13,18-19,22,26H,5-8,11,14-16H2,1-4H3/t18?,19-,22?,26?/m0/s1
InChIKeyXQZJQYZJSXKVHS-IGTMZXBOSA-N
XLogP6.20
TPSA83.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.54
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]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 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156892160) is tert-butyl 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CN1CCC[C@H]1COc1nc2c(F)c(Br)c(CCC#N)cc2c2c1ccn2C1C2CC1N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is XQZJQYZJSXKVHS-IGTMZXBOSA-N. The full InChI is InChI=1S/C30H35BrFN5O3/c1-30(2,3)40-29(38)37-15-18-14-22(37)26(18)36-12-9-20-27(36)21-13-17(7-5-10-33)23(31)24(32)25(21)34-28(20)39-16-19-8-6-11-35(19)4/h9,12-13,18-19,22,26H,5-8,11,14-16H2,1-4H3/t18?,19-,22?,26?/m0/s1.
What are the key properties of tert-butyl 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 612.54 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[7-bromo-8-(2-cyanoethyl)-6-fluoro-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinolin-1-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156892160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).