tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C34H38F3N7O4 — CID 168878244

About tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 168878244) has the molecular formula C34H38F3N7O4 and a molecular weight of 665.72 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 168878244
• Molecular Formula: C34H38F3N7O4
• Molecular Weight: 665.72 g/mol
• Exact Mass: 665.29
• IUPAC Name: tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2nc(-c3[nH]c(=O)cc4cccc(F)c34)c(F)cc12
• InChI: InChI=1S/C34H38F3N7O4/c1-19-16-42(32(46)48-33(2,3)4)11-12-44(19)30-22-14-24(37)27(28-26-20(13-25(45)38-28)7-5-8-23(26)36)39-29(22)40-31(41-30)47-18-34-9-6-10-43(34)17-21(35)15-34/h5,7-8,13-14,19,21H,6,9-12,15-18H2,1-4H3,(H,38,45)/t19-,21+,34-/m0/s1
• InChIKey: VIHPSNLROMHKNO-ZCMPIJENSA-N
• XLogP: 5.21
• TPSA: 116.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 168878244) is tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2nc(-c3[nH]c(=O)cc4cccc(F)c34)c(F)cc12.

What is the InChIKey of tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is VIHPSNLROMHKNO-ZCMPIJENSA-N. The full InChI is InChI=1S/C34H38F3N7O4/c1-19-16-42(32(46)48-33(2,3)4)11-12-44(19)30-22-14-24(37)27(28-26-20(13-25(45)38-28)7-5-8-23(26)36)39-29(22)40-31(41-30)47-18-34-9-6-10-43(34)17-21(35)15-34/h5,7-8,13-14,19,21H,6,9-12,15-18H2,1-4H3,(H,38,45)/t19-,21+,34-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 665.72 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-oxo-2H-isoquinolin-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 168878244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).