[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol

C27H38N6O5S — CID 146448234

About [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol (PubChem CID 146448234) has the molecular formula C27H38N6O5S and a molecular weight of 558.71 g/mol. Its IUPAC name is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol.

Molecular Properties

• Compound Name: [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol
• PubChem CID: 146448234
• Molecular Formula: C27H38N6O5S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.26
• IUPAC Name: [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol
• SMILES: COCOC[C@H]1C[C@@H]2COc3c(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)n4)ccnc3N2C1
• InChI: InChI=1S/C27H38N6O5S/c1-17-24(28)27(15-38-17)4-7-32(8-5-27)25-20(12-34)31-22(10-30-25)39-21-3-6-29-26-23(21)37-14-19-9-18(11-33(19)26)13-36-16-35-2/h3,6,10,17-19,24,34H,4-5,7-9,11-16,28H2,1-2H3/t17-,18-,19+,24+/m0/s1
• InChIKey: YQNLXVRRERHINB-YBJWPOLQSA-N
• XLogP: 2.06
• TPSA: 128.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	2.06
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 [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol?

The IUPAC name of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol (CID 146448234) is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol.

What is the SMILES notation for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol?

The canonical SMILES for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol is COCOC[C@H]1C[C@@H]2COc3c(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)n4)ccnc3N2C1.

What is the InChIKey of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol?

The InChIKey is YQNLXVRRERHINB-YBJWPOLQSA-N. The full InChI is InChI=1S/C27H38N6O5S/c1-17-24(28)27(15-38-17)4-7-32(8-5-27)25-20(12-34)31-22(10-30-25)39-21-3-6-29-26-23(21)37-14-19-9-18(11-33(19)26)13-36-16-35-2/h3,6,10,17-19,24,34H,4-5,7-9,11-16,28H2,1-2H3/t17-,18-,19+,24+/m0/s1.

What are the key properties of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol?

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol has a molecular weight of 558.71 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(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]methanol is sourced from PubChem (CID 146448234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).