tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate

C23H27IN6O2 — CID 155184978

About tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate

tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate (PubChem CID 155184978) has the molecular formula C23H27IN6O2 and a molecular weight of 546.41 g/mol. Its IUPAC name is tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate
• PubChem CID: 155184978
• Molecular Formula: C23H27IN6O2
• Molecular Weight: 546.41 g/mol
• Exact Mass: 546.12
• IUPAC Name: tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1c2cnccc2CC12CCN(c1ncc(I)c3nccn13)CC2
• InChI: InChI=1S/C23H27IN6O2/c1-22(2,3)32-21(31)28-18-16-13-25-7-4-15(16)12-23(18)5-9-29(10-6-23)20-27-14-17(24)19-26-8-11-30(19)20/h4,7-8,11,13-14,18H,5-6,9-10,12H2,1-3H3,(H,28,31)/t18-/m1/s1
• InChIKey: HDERHCNRJTYQGB-GOSISDBHSA-N
• XLogP: 4.14
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.41
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate (CID 155184978) is tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2cnccc2CC12CCN(c1ncc(I)c3nccn13)CC2.

What is the InChIKey of tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate?

The InChIKey is HDERHCNRJTYQGB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27IN6O2/c1-22(2,3)32-21(31)28-18-16-13-25-7-4-15(16)12-23(18)5-9-29(10-6-23)20-27-14-17(24)19-26-8-11-30(19)20/h4,7-8,11,13-14,18H,5-6,9-10,12H2,1-3H3,(H,28,31)/t18-/m1/s1.

What are the key properties of tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate?

tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate has a molecular weight of 546.41 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7S)-1'-(8-iodoimidazo[1,2-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-7-yl]carbamate is sourced from PubChem (CID 155184978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).