tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate

C23H29BrN6O3 — CID 162383109

About tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate

tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate (PubChem CID 162383109) has the molecular formula C23H29BrN6O3 and a molecular weight of 517.43 g/mol. Its IUPAC name is tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate
• PubChem CID: 162383109
• Molecular Formula: C23H29BrN6O3
• Molecular Weight: 517.43 g/mol
• Exact Mass: 516.15
• IUPAC Name: tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate
• SMILES: CC(=O)c1nc(Br)c(N)nc1N1CCC2(CC1)Cc1ncccc1[C@H]2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H29BrN6O3/c1-13(31)16-20(29-19(25)18(24)27-16)30-10-7-23(8-11-30)12-15-14(6-5-9-26-15)17(23)28-21(32)33-22(2,3)4/h5-6,9,17H,7-8,10-12H2,1-4H3,(H2,25,29)(H,28,32)/t17-/m1/s1
• InChIKey: BRDRBGFBMHNTEB-QGZVFWFLSA-N
• XLogP: 3.83
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.43
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate (CID 162383109) is tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate is CC(=O)c1nc(Br)c(N)nc1N1CCC2(CC1)Cc1ncccc1[C@H]2NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate?

The InChIKey is BRDRBGFBMHNTEB-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29BrN6O3/c1-13(31)16-20(29-19(25)18(24)27-16)30-10-7-23(8-11-30)12-15-14(6-5-9-26-15)17(23)28-21(32)33-22(2,3)4/h5-6,9,17H,7-8,10-12H2,1-4H3,(H2,25,29)(H,28,32)/t17-/m1/s1.

What are the key properties of tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate?

tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate has a molecular weight of 517.43 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-1'-(3-acetyl-6-amino-5-bromopyrazin-2-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]carbamate is sourced from PubChem (CID 162383109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).