N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide

C45H57FN8O5Si — CID 23787590

About N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide

N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide (PubChem CID 23787590) has the molecular formula C45H57FN8O5Si and a molecular weight of 837.09 g/mol. Its IUPAC name is N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide
• PubChem CID: 23787590
• Molecular Formula: C45H57FN8O5Si
• Molecular Weight: 837.09 g/mol
• Exact Mass: 836.42
• IUPAC Name: N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@]12C(=O)N(Cc1cccc(NC(=O)C3CCCNC3)c1)c1ccc(NC(=O)C3CCCNC3)cc12
• InChI: InChI=1S/C45H57FN8O5Si/c1-29-41(60(2,3)46)40(18-21-53-27-38(51-52-53)36(28-55)31-11-5-4-6-12-31)59-45(29)37-23-35(50-43(57)33-14-9-20-48-25-33)16-17-39(37)54(44(45)58)26-30-10-7-15-34(22-30)49-42(56)32-13-8-19-47-24-32/h4-7,10-12,15-17,22-23,27,29,32-33,36,40-41,47-48,55H,8-9,13-14,18-21,24-26,28H2,1-3H3,(H,49,56)(H,50,57)/t29-,32?,33?,36?,40+,41-,45+/m1/s1
• InChIKey: KKQXQBWZIAKUBE-JABPKJBKSA-N
• XLogP: 5.69
• TPSA: 162.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.09
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide?

The IUPAC name of N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide (CID 23787590) is N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide?

The canonical SMILES for N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@@]12C(=O)N(Cc1cccc(NC(=O)C3CCCNC3)c1)c1ccc(NC(=O)C3CCCNC3)cc12.

What is the InChIKey of N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide?

The InChIKey is KKQXQBWZIAKUBE-JABPKJBKSA-N. The full InChI is InChI=1S/C45H57FN8O5Si/c1-29-41(60(2,3)46)40(18-21-53-27-38(51-52-53)36(28-55)31-11-5-4-6-12-31)59-45(29)37-23-35(50-43(57)33-14-9-20-48-25-33)16-17-39(37)54(44(45)58)26-30-10-7-15-34(22-30)49-42(56)32-13-8-19-47-24-32/h4-7,10-12,15-17,22-23,27,29,32-33,36,40-41,47-48,55H,8-9,13-14,18-21,24-26,28H2,1-3H3,(H,49,56)(H,50,57)/t29-,32?,33?,36?,40+,41-,45+/m1/s1.

What are the key properties of N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide?

N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide has a molecular weight of 837.09 g/mol, XLogP of 5.69, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxo-1-[[3-(piperidine-3-carbonylamino)phenyl]methyl]spiro[indole-3,2'-oxolane]-5-yl]piperidine-3-carboxamide is sourced from PubChem (CID 23787590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).