tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C24H30IN3O2 — CID 149051861

About tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 149051861) has the molecular formula C24H30IN3O2 and a molecular weight of 519.43 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• PubChem CID: 149051861
• Molecular Formula: C24H30IN3O2
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.14
• IUPAC Name: tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• SMILES: Cc1cc(I)cc(N2CCC3(CC2)Cc2ccccc2[C@H]3NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C24H30IN3O2/c1-16-13-18(25)14-20(26-16)28-11-9-24(10-12-28)15-17-7-5-6-8-19(17)21(24)27-22(29)30-23(2,3)4/h5-8,13-14,21H,9-12,15H2,1-4H3,(H,27,29)/t21-/m1/s1
• InChIKey: QJZBJPFASMFRNG-OAQYLSRUSA-N
• XLogP: 5.40
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 149051861) is tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is Cc1cc(I)cc(N2CCC3(CC2)Cc2ccccc2[C@H]3NC(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

The InChIKey is QJZBJPFASMFRNG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30IN3O2/c1-16-13-18(25)14-20(26-16)28-11-9-24(10-12-28)15-17-7-5-6-8-19(17)21(24)27-22(29)30-23(2,3)4/h5-8,13-14,21H,9-12,15H2,1-4H3,(H,27,29)/t21-/m1/s1.

What are the key properties of tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 519.43 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1'-(4-iodo-6-methyl-2-pyridinyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 149051861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).