(5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine

C29H36N8O3S — CID 146472706

About (5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine

(5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine (PubChem CID 146472706) has the molecular formula C29H36N8O3S and a molecular weight of 576.73 g/mol. Its IUPAC name is (5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine.

Molecular Properties

• Compound Name: (5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
• PubChem CID: 146472706
• Molecular Formula: C29H36N8O3S
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.26
• IUPAC Name: (5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine
• SMILES: COCOC[C@H]1C[C@@H]2COc3c(Sc4ncc(N5CCC6(CC5)Cc5ncccc5[C@H]6N)nc4N)ccnc3N2C1
• InChI: InChI=1S/C29H36N8O3S/c1-38-17-39-15-18-11-19-16-40-24-22(4-8-33-27(24)37(19)14-18)41-28-26(31)35-23(13-34-28)36-9-5-29(6-10-36)12-21-20(25(29)30)3-2-7-32-21/h2-4,7-8,13,18-19,25H,5-6,9-12,14-17,30H2,1H3,(H2,31,35)/t18-,19+,25+/m0/s1
• InChIKey: VOHJNJREZGGBHF-OSWQYVSFSA-N
• XLogP: 3.05
• TPSA: 137.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?

The IUPAC name of (5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine (CID 146472706) is (5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine.

What is the SMILES notation for (5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?

The canonical SMILES for (5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine is COCOC[C@H]1C[C@@H]2COc3c(Sc4ncc(N5CCC6(CC5)Cc5ncccc5[C@H]6N)nc4N)ccnc3N2C1.

What is the InChIKey of (5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?

The InChIKey is VOHJNJREZGGBHF-OSWQYVSFSA-N. The full InChI is InChI=1S/C29H36N8O3S/c1-38-17-39-15-18-11-19-16-40-24-22(4-8-33-27(24)37(19)14-18)41-28-26(31)35-23(13-34-28)36-9-5-29(6-10-36)12-21-20(25(29)30)3-2-7-32-21/h2-4,7-8,13,18-19,25H,5-6,9-12,14-17,30H2,1H3,(H2,31,35)/t18-,19+,25+/m0/s1.

What are the key properties of (5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine?

(5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine has a molecular weight of 576.73 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1'-[6-amino-5-[[(4S,6R)-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-amine is sourced from PubChem (CID 146472706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).