tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate

C41H53ClFN7O7 — CID 176754027

About tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate

tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate (PubChem CID 176754027) has the molecular formula C41H53ClFN7O7 and a molecular weight of 810.37 g/mol. Its IUPAC name is tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate
• PubChem CID: 176754027
• Molecular Formula: C41H53ClFN7O7
• Molecular Weight: 810.37 g/mol
• Exact Mass: 809.37
• IUPAC Name: tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate
• SMILES: COc1nc(-c2c(Cl)c(C)cc3c2cnn3C2CCCCO2)c(F)c2nc(OC[C@]34CCC[C@H]3N(C(=O)OC(C)(C)C)CCC4)nc(N3CCOC[C@@](C)(O)C3)c12
• InChI: InChI=1S/C41H53ClFN7O7/c1-24-19-26-25(20-44-50(26)28-12-7-8-17-55-28)29(31(24)42)33-32(43)34-30(36(45-33)53-6)35(48-16-18-54-22-40(5,52)21-48)47-37(46-34)56-23-41-13-9-11-27(41)49(15-10-14-41)38(51)57-39(2,3)4/h19-20,27-28,52H,7-18,21-23H2,1-6H3/t27-,28?,40+,41-/m1/s1
• InChIKey: ZBNMSENKHNMLTE-BCATXXFTSA-N
• XLogP: 7.39
• TPSA: 146.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.37
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate (CID 176754027) is tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate is COc1nc(-c2c(Cl)c(C)cc3c2cnn3C2CCCCO2)c(F)c2nc(OC[C@]34CCC[C@H]3N(C(=O)OC(C)(C)C)CCC4)nc(N3CCOC[C@@](C)(O)C3)c12.

What is the InChIKey of tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate?

The InChIKey is ZBNMSENKHNMLTE-BCATXXFTSA-N. The full InChI is InChI=1S/C41H53ClFN7O7/c1-24-19-26-25(20-44-50(26)28-12-7-8-17-55-28)29(31(24)42)33-32(43)34-30(36(45-33)53-6)35(48-16-18-54-22-40(5,52)21-48)47-37(46-34)56-23-41-13-9-11-27(41)49(15-10-14-41)38(51)57-39(2,3)4/h19-20,27-28,52H,7-18,21-23H2,1-6H3/t27-,28?,40+,41-/m1/s1.

What are the key properties of tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate?

tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate has a molecular weight of 810.37 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4aS,7aR)-4a-[[7-[5-chloro-6-methyl-1-(oxan-2-yl)indazol-4-yl]-8-fluoro-4-[(6S)-6-hydroxy-6-methyl-1,4-oxazepan-4-yl]-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-1-carboxylate is sourced from PubChem (CID 176754027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).