benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate

C37H38N2O6 — CID 101075493

About benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate

benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate (PubChem CID 101075493) has the molecular formula C37H38N2O6 and a molecular weight of 606.72 g/mol. Its IUPAC name is benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate
• PubChem CID: 101075493
• Molecular Formula: C37H38N2O6
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.27
• IUPAC Name: benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate
• SMILES: CC12CC[C@](C(=O)O[C@@H]3CN(C(=O)OCc4ccccc4)CC[C@H]3c3c(-c4ccccc4)[nH]c4ccccc34)(OC1=O)C2(C)C
• InChI: InChI=1S/C37H38N2O6/c1-35(2)36(3)19-20-37(35,45-32(36)40)33(41)44-29-22-39(34(42)43-23-24-12-6-4-7-13-24)21-18-27(29)30-26-16-10-11-17-28(26)38-31(30)25-14-8-5-9-15-25/h4-17,27,29,38H,18-23H2,1-3H3/t27-,29-,36?,37-/m1/s1
• InChIKey: SIOYDDOBUASEOF-HONAMROQSA-N
• XLogP: 6.99
• TPSA: 97.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate?

The IUPAC name of benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate (CID 101075493) is benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate.

What is the SMILES notation for benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate?

The canonical SMILES for benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate is CC12CC[C@](C(=O)O[C@@H]3CN(C(=O)OCc4ccccc4)CC[C@H]3c3c(-c4ccccc4)[nH]c4ccccc34)(OC1=O)C2(C)C.

What is the InChIKey of benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate?

The InChIKey is SIOYDDOBUASEOF-HONAMROQSA-N. The full InChI is InChI=1S/C37H38N2O6/c1-35(2)36(3)19-20-37(35,45-32(36)40)33(41)44-29-22-39(34(42)43-23-24-12-6-4-7-13-24)21-18-27(29)30-26-16-10-11-17-28(26)38-31(30)25-14-8-5-9-15-25/h4-17,27,29,38H,18-23H2,1-3H3/t27-,29-,36?,37-/m1/s1.

What are the key properties of benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate?

benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate has a molecular weight of 606.72 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,4S)-4-(2-phenyl-1H-indol-3-yl)-3-[(1S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 101075493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).