tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C66H77FN10O9 — CID 176736431

IUPACtert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C1NC(=O)CCC1n1c(=O)n(C)c2cc(CC3CCN(C(=O)c4ccc(COc5c(-c6c(C)c(F)cc7c6cnn7C6CCCCO6)c(C6CC6)cc6c(N7C[C@@H]8C[C@H]7CN8C(=O)OC(C)(C)C)nc(OC[C@H](C)OC)nc56)cc4)CC3)ccc21
InChIInChI=1S/C66H77FN10O9/c1-37(82-8)35-85-63-70-59-48(61(71-63)74-33-46-29-45(74)34-75(46)65(81)86-66(4,5)6)30-47(43-17-18-43)58(57-38(2)50(67)31-53-49(57)32-68-77(53)56-11-9-10-26-83-56)60(59)84-36-41-12-15-44(16-13-41)62(79)73-24-22-40(23-25-73)27-42-14-19-52-54(28-42)72(7)64(80)76(52)51-20-21-55(78)69-39(51)3/h12-16,19,28,30-32,37,40,43,45-46,51,56H,3,9-11,17-18,20-27,29,33-36H2,1-2,4-8H3,(H,69,78)/t37-,45-,46-,51?,56?/m0/s1
InChIKeyYXWYYJLCGZHVBB-OVBNNTKWSA-N
MW1173.40 g/mol
LogP10.57
Rot. Bonds15

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 176736431) has the molecular formula C66H77FN10O9 and a molecular weight of 1173.40 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID176736431
Molecular FormulaC66H77FN10O9
Molecular Weight1173.40 g/mol
Exact Mass1172.59
IUPAC Nametert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESC=C1NC(=O)CCC1n1c(=O)n(C)c2cc(CC3CCN(C(=O)c4ccc(COc5c(-c6c(C)c(F)cc7c6cnn7C6CCCCO6)c(C6CC6)cc6c(N7C[C@@H]8C[C@H]7CN8C(=O)OC(C)(C)C)nc(OC[C@H](C)OC)nc56)cc4)CC3)ccc21
InChIInChI=1S/C66H77FN10O9/c1-37(82-8)35-85-63-70-59-48(61(71-63)74-33-46-29-45(74)34-75(46)65(81)86-66(4,5)6)30-47(43-17-18-43)58(57-38(2)50(67)31-53-49(57)32-68-77(53)56-11-9-10-26-83-56)60(59)84-36-41-12-15-44(16-13-41)62(79)73-24-22-40(23-25-73)27-42-14-19-52-54(28-42)72(7)64(80)76(52)51-20-21-55(78)69-39(51)3/h12-16,19,28,30-32,37,40,43,45-46,51,56H,3,9-11,17-18,20-27,29,33-36H2,1-2,4-8H3,(H,69,78)/t37-,45-,46-,51?,56?/m0/s1
InChIKeyYXWYYJLCGZHVBB-OVBNNTKWSA-N
XLogP10.57
TPSA189.64 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.40
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-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]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604336
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-(2-methylpyrazol-3-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 177653308
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 19
CID 164875486
US20240150366, Example 9
CID 164875490
US20240150366, Example 5
CID 164875497
US20250346592, Example 155
CID 170604061

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 176736431) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is C=C1NC(=O)CCC1n1c(=O)n(C)c2cc(CC3CCN(C(=O)c4ccc(COc5c(-c6c(C)c(F)cc7c6cnn7C6CCCCO6)c(C6CC6)cc6c(N7C[C@@H]8C[C@H]7CN8C(=O)OC(C)(C)C)nc(OC[C@H](C)OC)nc56)cc4)CC3)ccc21.
What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YXWYYJLCGZHVBB-OVBNNTKWSA-N. The full InChI is InChI=1S/C66H77FN10O9/c1-37(82-8)35-85-63-70-59-48(61(71-63)74-33-46-29-45(74)34-75(46)65(81)86-66(4,5)6)30-47(43-17-18-43)58(57-38(2)50(67)31-53-49(57)32-68-77(53)56-11-9-10-26-83-56)60(59)84-36-41-12-15-44(16-13-41)62(79)73-24-22-40(23-25-73)27-42-14-19-52-54(28-42)72(7)64(80)76(52)51-20-21-55(78)69-39(51)3/h12-16,19,28,30-32,37,40,43,45-46,51,56H,3,9-11,17-18,20-27,29,33-36H2,1-2,4-8H3,(H,69,78)/t37-,45-,46-,51?,56?/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1173.40 g/mol, XLogP of 10.57, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-[(2S)-2-methoxypropoxy]-8-[[4-[4-[[3-methyl-1-(2-methylidene-6-oxopiperidin-3-yl)-2-oxobenzimidazol-5-yl]methyl]piperidine-1-carbonyl]phenyl]methoxy]quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 176736431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).