2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C54H71FN6O5S — CID 168953540

IUPAC2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)OC(=O)N1CC2C[C@H]1CN2c1nc(SCCCCCCCCCCCOC)nc2c(OCc3ccccc3)c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc12
InChIInChI=1S/C54H71FN6O5S/c1-6-54(3,4)66-53(62)60-34-39-29-40(60)33-59(39)51-42-30-41(38-24-25-38)48(47-36(2)44(55)31-45-43(47)32-56-61(45)46-23-17-19-27-64-46)50(65-35-37-21-15-14-16-22-37)49(42)57-52(58-51)67-28-20-13-11-9-7-8-10-12-18-26-63-5/h14-16,21-22,30-32,38-40,46H,6-13,17-20,23-29,33-35H2,1-5H3/t39?,40-,46?/m0/s1
InChIKeyAEHXAPQXPYCNRD-MUCAGBSQSA-N
MW935.26 g/mol
LogP13.09
Rot. Bonds22

About 2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 168953540) has the molecular formula C54H71FN6O5S and a molecular weight of 935.26 g/mol. Its IUPAC name is 2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID168953540
Molecular FormulaC54H71FN6O5S
Molecular Weight935.26 g/mol
Exact Mass934.52
IUPAC Name2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)OC(=O)N1CC2C[C@H]1CN2c1nc(SCCCCCCCCCCCOC)nc2c(OCc3ccccc3)c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc12
InChIInChI=1S/C54H71FN6O5S/c1-6-54(3,4)66-53(62)60-34-39-29-40(60)33-59(39)51-42-30-41(38-24-25-38)48(47-36(2)44(55)31-45-43(47)32-56-61(45)46-23-17-19-27-64-46)50(65-35-37-21-15-14-16-22-37)49(42)57-52(58-51)67-28-20-13-11-9-7-8-10-12-18-26-63-5/h14-16,21-22,30-32,38-40,46H,6-13,17-20,23-29,33-35H2,1-5H3/t39?,40-,46?/m0/s1
InChIKeyAEHXAPQXPYCNRD-MUCAGBSQSA-N
XLogP13.09
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.26
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604330
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604336
6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazoline
CID 176514202
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-[[4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177655626
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462
US20240150366, Example 6
CID 164875467
US20240150366, Example 7
CID 164875468
US20240150366, Example 15
CID 164875474
US20240150366, Example 13
CID 164875478
US20240150366, Example 16
CID 164875480
US20240150366, Example 14
CID 164875484

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 168953540) is 2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(C)OC(=O)N1CC2C[C@H]1CN2c1nc(SCCCCCCCCCCCOC)nc2c(OCc3ccccc3)c(-c3c(C)c(F)cc4c3cnn4C3CCCCO3)c(C3CC3)cc12.
What is the InChIKey of 2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is AEHXAPQXPYCNRD-MUCAGBSQSA-N. The full InChI is InChI=1S/C54H71FN6O5S/c1-6-54(3,4)66-53(62)60-34-39-29-40(60)33-59(39)51-42-30-41(38-24-25-38)48(47-36(2)44(55)31-45-43(47)32-56-61(45)46-23-17-19-27-64-46)50(65-35-37-21-15-14-16-22-37)49(42)57-52(58-51)67-28-20-13-11-9-7-8-10-12-18-26-63-5/h14-16,21-22,30-32,38-40,46H,6-13,17-20,23-29,33-35H2,1-5H3/t39?,40-,46?/m0/s1.
What are the key properties of 2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 935.26 g/mol, XLogP of 13.09, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (1S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(11-methoxyundecylsulfanyl)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 168953540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).