tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C65H75FN12O9 — CID 176736406

About tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 176736406) has the molecular formula C65H75FN12O9 and a molecular weight of 1187.39 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 176736406
• Molecular Formula: C65H75FN12O9
• Molecular Weight: 1187.39 g/mol
• Exact Mass: 1186.58
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N2CCN(Cc3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)C[C@H]2C)cc1
• InChI: InChI=1S/C65H75FN12O9/c1-37-32-73(33-40-12-17-46-51(27-40)72(6)71-60(46)75-21-18-53(79)68-63(75)81)22-23-74(37)61(80)42-13-10-39(11-14-42)36-85-58-56(55-38(2)50(66)30-52-49(55)31-67-78(52)54-9-7-8-24-84-54)47(41-15-16-41)29-48-57(58)69-62(86-45-19-25-83-26-20-45)70-59(48)76-34-44-28-43(76)35-77(44)64(82)87-65(3,4)5/h10-14,17,27,29-31,37,41,43-45,54H,7-9,15-16,18-26,28,32-36H2,1-6H3,(H,68,79,81)/t37-,43+,44+,54?/m1/s1
• InChIKey: PGAAGGNJRRMHMR-UJHOACABSA-N
• XLogP: 9.68
• TPSA: 204.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.39
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 176736406) is tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)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-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N2CCN(Cc3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)C[C@H]2C)cc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is PGAAGGNJRRMHMR-UJHOACABSA-N. The full InChI is InChI=1S/C65H75FN12O9/c1-37-32-73(33-40-12-17-46-51(27-40)72(6)71-60(46)75-21-18-53(79)68-63(75)81)22-23-74(37)61(80)42-13-10-39(11-14-42)36-85-58-56(55-38(2)50(66)30-52-49(55)31-67-78(52)54-9-7-8-24-84-54)47(41-15-16-41)29-48-57(58)69-62(86-45-19-25-83-26-20-45)70-59(48)76-34-44-28-43(76)35-77(44)64(82)87-65(3,4)5/h10-14,17,27,29-31,37,41,43-45,54H,7-9,15-16,18-26,28,32-36H2,1-6H3,(H,68,79,81)/t37-,43+,44+,54?/m1/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1187.39 g/mol, XLogP of 9.68, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[[4-[(2R)-4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]methyl]-2-methylpiperazine-1-carbonyl]phenyl]methoxy]-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 176736406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).