N-[4-[[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide

C33H42FN7O6Si — CID 23873573

About N-[4-[[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide

N-[4-[[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide (PubChem CID 23873573) has the molecular formula C33H42FN7O6Si and a molecular weight of 679.83 g/mol. Its IUPAC name is N-[4-[[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
• PubChem CID: 23873573
• Molecular Formula: C33H42FN7O6Si
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.29
• IUPAC Name: N-[4-[[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(Cc1ccc(NC(=O)C3CCCNC3)cc1)c1ccc([N+](=O)[O-])cc12
• InChI: InChI=1S/C33H42FN7O6Si/c1-21-30(48(2,3)34)29(12-15-39-20-25(13-16-42)37-38-39)47-33(21)27-17-26(41(45)46)10-11-28(27)40(32(33)44)19-22-6-8-24(9-7-22)36-31(43)23-5-4-14-35-18-23/h6-11,17,20-21,23,29-30,35,42H,4-5,12-16,18-19H2,1-3H3,(H,36,43)/t21-,23?,29+,30-,33+/m1/s1
• InChIKey: FMNSSYYKJVJTTB-BKWQWFNSSA-N
• XLogP: 4.07
• TPSA: 164.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide (CID 23873573) is N-[4-[[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[4-[[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CCn2cc(CCO)nn2)O[C@@]12C(=O)N(Cc1ccc(NC(=O)C3CCCNC3)cc1)c1ccc([N+](=O)[O-])cc12.

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

The InChIKey is FMNSSYYKJVJTTB-BKWQWFNSSA-N. The full InChI is InChI=1S/C33H42FN7O6Si/c1-21-30(48(2,3)34)29(12-15-39-20-25(13-16-42)37-38-39)47-33(21)27-17-26(41(45)46)10-11-28(27)40(32(33)44)19-22-6-8-24(9-7-22)36-31(43)23-5-4-14-35-18-23/h6-11,17,20-21,23,29-30,35,42H,4-5,12-16,18-19H2,1-3H3,(H,36,43)/t21-,23?,29+,30-,33+/m1/s1.

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

N-[4-[[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide has a molecular weight of 679.83 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3'-methyl-5-nitro-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 23873573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).