tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C34H45BrFN5O5 — CID 156892158

IUPACtert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCc1c(OCC2CCCN2C)nc2c(F)c(Br)c(CCC#N)cc2c1N(C(=O)OC(C)(C)C)C1C2CC1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C34H45BrFN5O5/c1-19-28(41(32(43)46-34(5,6)7)29-21-16-24(29)40(17-21)31(42)45-33(2,3)4)23-15-20(11-9-13-37)25(35)26(36)27(23)38-30(19)44-18-22-12-10-14-39(22)8/h15,21-22,24,29H,9-12,14,16-18H2,1-8H3
InChIKeyXJSKVIJDCDDQHZ-UHFFFAOYSA-N
MW702.67 g/mol
LogP7.12
Rot. Bonds7

About tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 156892158) has the molecular formula C34H45BrFN5O5 and a molecular weight of 702.67 g/mol. Its IUPAC name is tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID156892158
Molecular FormulaC34H45BrFN5O5
Molecular Weight702.67 g/mol
Exact Mass701.26
IUPAC Nametert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCc1c(OCC2CCCN2C)nc2c(F)c(Br)c(CCC#N)cc2c1N(C(=O)OC(C)(C)C)C1C2CC1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C34H45BrFN5O5/c1-19-28(41(32(43)46-34(5,6)7)29-21-16-24(29)40(17-21)31(42)45-33(2,3)4)23-15-20(11-9-13-37)25(35)26(36)27(23)38-30(19)44-18-22-12-10-14-39(22)8/h15,21-22,24,29H,9-12,14,16-18H2,1-8H3
InChIKeyXJSKVIJDCDDQHZ-UHFFFAOYSA-N
XLogP7.12
TPSA108.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.67
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 156892158) is tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is Cc1c(OCC2CCCN2C)nc2c(F)c(Br)c(CCC#N)cc2c1N(C(=O)OC(C)(C)C)C1C2CC1N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is XJSKVIJDCDDQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45BrFN5O5/c1-19-28(41(32(43)46-34(5,6)7)29-21-16-24(29)40(17-21)31(42)45-33(2,3)4)23-15-20(11-9-13-37)25(35)26(36)27(23)38-30(19)44-18-22-12-10-14-39(22)8/h15,21-22,24,29H,9-12,14,16-18H2,1-8H3.
What are the key properties of tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 702.67 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[7-bromo-6-(2-cyanoethyl)-8-fluoro-3-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 156892158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).