tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate

C40H49N3O5 — CID 58005926

About tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate

tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate (PubChem CID 58005926) has the molecular formula C40H49N3O5 and a molecular weight of 651.85 g/mol. Its IUPAC name is tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate
• PubChem CID: 58005926
• Molecular Formula: C40H49N3O5
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.37
• IUPAC Name: tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate
• SMILES: COCCCn1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cc(OC)cc(-c3ccccc3)c2)C2CC2)c2ccccc21
• InChI: InChI=1S/C40H49N3O5/c1-40(2,3)48-39(45)42-20-18-34(30-22-29(23-33(24-30)47-5)28-12-7-6-8-13-28)36(27-42)38(44)43(32-16-17-32)26-31-25-41(19-11-21-46-4)37-15-10-9-14-35(31)37/h6-10,12-15,22-25,32,34,36H,11,16-21,26-27H2,1-5H3/t34-,36?/m1/s1
• InChIKey: SVLIELYVDQREGE-HTDABEBESA-N
• XLogP: 7.89
• TPSA: 73.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate (CID 58005926) is tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate is COCCCn1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cc(OC)cc(-c3ccccc3)c2)C2CC2)c2ccccc21.

What is the InChIKey of tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate?

The InChIKey is SVLIELYVDQREGE-HTDABEBESA-N. The full InChI is InChI=1S/C40H49N3O5/c1-40(2,3)48-39(45)42-20-18-34(30-22-29(23-33(24-30)47-5)28-12-7-6-8-13-28)36(27-42)38(44)43(32-16-17-32)26-31-25-41(19-11-21-46-4)37-15-10-9-14-35(31)37/h6-10,12-15,22-25,32,34,36H,11,16-21,26-27H2,1-5H3/t34-,36?/m1/s1.

What are the key properties of tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate?

tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate has a molecular weight of 651.85 g/mol, XLogP of 7.89, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58005926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).