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

C20H26ClN5O3S — CID 138544381

IUPAC[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol
SMILESCOc1nccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c(CO)n2)c1Cl
InChIInChI=1S/C20H26ClN5O3S/c1-12-17(22)20(11-29-12)4-7-26(8-5-20)18-13(10-27)25-15(9-24-18)30-14-3-6-23-19(28-2)16(14)21/h3,6,9,12,17,27H,4-5,7-8,10-11,22H2,1-2H3/t12-,17+/m0/s1
InChIKeySKNTVAHRJARMMG-YVEFUNNKSA-N
MW451.98 g/mol
LogP2.51
Rot. Bonds5

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

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol (PubChem CID 138544381) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 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-methoxy-4-pyridinyl)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-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol
PubChem CID138544381
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol
SMILESCOc1nccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c(CO)n2)c1Cl
InChIInChI=1S/C20H26ClN5O3S/c1-12-17(22)20(11-29-12)4-7-26(8-5-20)18-13(10-27)25-15(9-24-18)30-14-3-6-23-19(28-2)16(14)21/h3,6,9,12,17,27H,4-5,7-8,10-11,22H2,1-2H3/t12-,17+/m0/s1
InChIKeySKNTVAHRJARMMG-YVEFUNNKSA-N
XLogP2.51
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol with MolForge

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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-methoxy-4-pyridinyl)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-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol (CID 138544381) is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)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-[(3-chloro-2-methoxy-4-pyridinyl)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-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol is COc1nccc(Sc2cnc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)c(CO)n2)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-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol?
The InChIKey is SKNTVAHRJARMMG-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-12-17(22)20(11-29-12)4-7-26(8-5-20)18-13(10-27)25-15(9-24-18)30-14-3-6-23-19(28-2)16(14)21/h3,6,9,12,17,27H,4-5,7-8,10-11,22H2,1-2H3/t12-,17+/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-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol?
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol has a molecular weight of 451.98 g/mol, XLogP of 2.51, 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-methoxy-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol is sourced from PubChem (CID 138544381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).