tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate

C27H34IN7O3 — CID 155774344

About tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate

tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate (PubChem CID 155774344) has the molecular formula C27H34IN7O3 and a molecular weight of 631.52 g/mol. Its IUPAC name is tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate
• PubChem CID: 155774344
• Molecular Formula: C27H34IN7O3
• Molecular Weight: 631.52 g/mol
• Exact Mass: 631.18
• IUPAC Name: tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1c2ncccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2
• InChI: InChI=1S/C27H34IN7O3/c1-26(2,3)38-25(36)32-22-20-17(7-6-11-29-20)15-27(22)9-12-34(13-10-27)18-16-30-21-23(28)33-35(24(21)31-18)19-8-4-5-14-37-19/h6-7,11,16,19,22H,4-5,8-10,12-15H2,1-3H3,(H,32,36)
• InChIKey: LQFIIABINMNPBW-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.52
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate?

The IUPAC name of tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate (CID 155774344) is tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate is CC(C)(C)OC(=O)NC1c2ncccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.

What is the InChIKey of tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate?

The InChIKey is LQFIIABINMNPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34IN7O3/c1-26(2,3)38-25(36)32-22-20-17(7-6-11-29-20)15-27(22)9-12-34(13-10-27)18-16-30-21-23(28)33-35(24(21)31-18)19-8-4-5-14-37-19/h6-7,11,16,19,22H,4-5,8-10,12-15H2,1-3H3,(H,32,36).

What are the key properties of tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate?

tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate has a molecular weight of 631.52 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-yl]carbamate is sourced from PubChem (CID 155774344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).