[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol

C26H34ClN5O3S — CID 167388531

About [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol (PubChem CID 167388531) has the molecular formula C26H34ClN5O3S and a molecular weight of 532.11 g/mol. Its IUPAC name is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol.

Molecular Properties

• Compound Name: [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol
• PubChem CID: 167388531
• Molecular Formula: C26H34ClN5O3S
• Molecular Weight: 532.11 g/mol
• Exact Mass: 531.21
• IUPAC Name: [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol
• SMILES: Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1Sc1ccnc(C2C[C@@H]3C[C@H]2CO3)c1Cl
• InChI: InChI=1S/C26H34ClN5O3S/c1-14-25(36-20-3-6-29-22(21(20)27)18-10-17-9-16(18)12-34-17)31-19(11-33)24(30-14)32-7-4-26(5-8-32)13-35-15(2)23(26)28/h3,6,15-18,23,33H,4-5,7-13,28H2,1-2H3/t15-,16-,17-,18?,23+/m0/s1
• InChIKey: NSNFCHAKNDAIDK-RBVGQIFPSA-N
• XLogP: 3.70
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.11
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol?

The IUPAC name of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol (CID 167388531) is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-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-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol?

The canonical SMILES for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1Sc1ccnc(C2C[C@@H]3C[C@H]2CO3)c1Cl.

What is the InChIKey of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol?

The InChIKey is NSNFCHAKNDAIDK-RBVGQIFPSA-N. The full InChI is InChI=1S/C26H34ClN5O3S/c1-14-25(36-20-3-6-29-22(21(20)27)18-10-17-9-16(18)12-34-17)31-19(11-33)24(30-14)32-7-4-26(5-8-32)13-35-15(2)23(26)28/h3,6,15-18,23,33H,4-5,7-13,28H2,1-2H3/t15-,16-,17-,18?,23+/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-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol?

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol has a molecular weight of 532.11 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[3-chloro-2-[(1R,4R)-2-oxabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol is sourced from PubChem (CID 167388531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).