[6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol

C27H32N8O2S — CID 162492923

About [6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol

[6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol (PubChem CID 162492923) has the molecular formula C27H32N8O2S and a molecular weight of 532.67 g/mol. Its IUPAC name is [6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol.

Molecular Properties

• Compound Name: [6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol
• PubChem CID: 162492923
• Molecular Formula: C27H32N8O2S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.24
• IUPAC Name: [6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol
• SMILES: Nc1cc(Sc2cnc(N3CCC4(CC3)Cc3ncccc3[C@H]4N)c(CO)n2)c2c(n1)N1CCCC1CO2
• InChI: InChI=1S/C27H32N8O2S/c28-21-11-20(23-26(33-21)35-8-2-3-16(35)15-37-23)38-22-13-31-25(19(14-36)32-22)34-9-5-27(6-10-34)12-18-17(24(27)29)4-1-7-30-18/h1,4,7,11,13,16,24,36H,2-3,5-6,8-10,12,14-15,29H2,(H2,28,33)/t16?,24-/m1/s1
• InChIKey: PURGAEPQSOHHAQ-OODIQHKMSA-N
• XLogP: 2.70
• TPSA: 139.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol?

The IUPAC name of [6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol (CID 162492923) is [6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol.

What is the SMILES notation for [6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol?

The canonical SMILES for [6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol is Nc1cc(Sc2cnc(N3CCC4(CC3)Cc3ncccc3[C@H]4N)c(CO)n2)c2c(n1)N1CCCC1CO2.

What is the InChIKey of [6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol?

The InChIKey is PURGAEPQSOHHAQ-OODIQHKMSA-N. The full InChI is InChI=1S/C27H32N8O2S/c28-21-11-20(23-26(33-21)35-8-2-3-16(35)15-37-23)38-22-13-31-25(19(14-36)32-22)34-9-5-27(6-10-34)12-18-17(24(27)29)4-1-7-30-18/h1,4,7,11,13,16,24,36H,2-3,5-6,8-10,12,14-15,29H2,(H2,28,33)/t16?,24-/m1/s1.

What are the key properties of [6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol?

[6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol has a molecular weight of 532.67 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(12-amino-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-10-yl)sulfanyl]-3-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol is sourced from PubChem (CID 162492923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).