tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C28H37IN6O3 — CID 163734634

About tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 163734634) has the molecular formula C28H37IN6O3 and a molecular weight of 632.55 g/mol. Its IUPAC name is tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• PubChem CID: 163734634
• Molecular Formula: C28H37IN6O3
• Molecular Weight: 632.55 g/mol
• Exact Mass: 632.20
• IUPAC Name: tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• SMILES: [H]/N=C(\I)c1ncc(N2CCC3(CC2)Cc2ccccc2C3NC(=O)OC(C)(C)C)nc1NC1CCCCO1
• InChI: InChI=1S/C28H37IN6O3/c1-27(2,3)38-26(36)34-23-19-9-5-4-8-18(19)16-28(23)11-13-35(14-12-28)20-17-31-22(24(29)30)25(32-20)33-21-10-6-7-15-37-21/h4-5,8-9,17,21,23,30H,6-7,10-16H2,1-3H3,(H,32,33)(H,34,36)/b30-24-
• InChIKey: LCMXAIGGIBUPPV-KRUMMXJUSA-N
• XLogP: 5.58
• TPSA: 112.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

The IUPAC name of tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 163734634) is tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is [H]/N=C(\I)c1ncc(N2CCC3(CC2)Cc2ccccc2C3NC(=O)OC(C)(C)C)nc1NC1CCCCO1.

What is the InChIKey of tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

The InChIKey is LCMXAIGGIBUPPV-KRUMMXJUSA-N. The full InChI is InChI=1S/C28H37IN6O3/c1-27(2,3)38-26(36)34-23-19-9-5-4-8-18(19)16-28(23)11-13-35(14-12-28)20-17-31-22(24(29)30)25(32-20)33-21-10-6-7-15-37-21/h4-5,8-9,17,21,23,30H,6-7,10-16H2,1-3H3,(H,32,33)(H,34,36)/b30-24-.

What are the key properties of tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 632.55 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1'-[5-carbonimidiodidoyl-6-(oxan-2-ylamino)pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 163734634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).