[5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol

C26H35N5O3S — CID 166990099

IUPAC[5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)C3)c(CO)nc1Sc1ccnc2c1OCC1(CCCC1)N2
InChIInChI=1S/C26H35N5O3S/c1-17-13-25(15-33-17)8-11-31(12-9-25)23-19(14-32)29-24(18(2)28-23)35-20-5-10-27-22-21(20)34-16-26(30-22)6-3-4-7-26/h5,10,17,32H,3-4,6-9,11-16H2,1-2H3,(H,27,30)/t17-/m0/s1
InChIKeyUSPVRBQVVJEYQT-KRWDZBQOSA-N
MW497.67 g/mol
LogP4.34
Rot. Bonds4

About [5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol

[5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol (PubChem CID 166990099) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is [5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol.

Molecular Properties

Compound Name[5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol
PubChem CID166990099
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name[5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)C3)c(CO)nc1Sc1ccnc2c1OCC1(CCCC1)N2
InChIInChI=1S/C26H35N5O3S/c1-17-13-25(15-33-17)8-11-31(12-9-25)23-19(14-32)29-24(18(2)28-23)35-20-5-10-27-22-21(20)34-16-26(30-22)6-3-4-7-26/h5,10,17,32H,3-4,6-9,11-16H2,1-2H3,(H,27,30)/t17-/m0/s1
InChIKeyUSPVRBQVVJEYQT-KRWDZBQOSA-N
XLogP4.34
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

(3-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-(((6aS,8S)-8-fluoro-6a,7,8,9-tetrahydro-6H-pyrido[3,2-b]pyrrolo[1,2-d][1,4]oxazin-4-yl)thio)pyrazin-2-yl)methanol
CID 146447717
(3-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-(((6aS,8R)-8-fluoro-6a,7,8,9-tetrahydro-6H-pyrido[3,2-b]pyrrolo[1,2-d][1,4]oxazin-4-yl)thio)pyrazin-2-yl)methanol
CID 146447870
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
CID 153057521
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
CID 153482811
[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
(6aS,8S)-4-((5-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-(hydroxymethyl)pyrazin-2-yl)thio)-8-methyl-6a,7,8,9-tetrahydro-6H-pyrido[3,2-b]pyrrolo[1,2-d][1,4]oxazin-8-ol
CID 146447683
(3-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-(((6aS,8S)-8-methoxy-6a,7,8,9-tetrahydro-6H-pyrido[3,2-b]pyrrolo[1,2-d][1,4]oxazin-4-yl)thio)pyrazin-2-yl)methanol
CID 146447701
(3-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-(((6aS,8R)-8-methoxy-6a,7,8,9-tetrahydro-6H-pyrido[3,2-b]pyrrolo[1,2-d][1,4]oxazin-4-yl)thio)pyrazin-2-yl)methanol
CID 146447781
(3-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-(((6aS,8S)-8-(methylsulfonyl)-6a,7,8,9-tetrahydro-6H-pyrido[3,2-b]pyrrolo[1,2-d][1,4]oxazin-4-yl)thio)pyrazin-2-yl)methanol
CID 146447805
(6-(((6aS,8S)-8-(1H-pyrazol-1-yl)-6a,7,8,9-tetrahydro-6H-pyrido[3,2-b]pyrrolo[1,2-d][1,4]oxazin-4-yl)thio)-3-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl)methanol
CID 146447841
(3-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-(((6aR,8R)-8-methoxy-6a,7,8,9-tetrahydro-6H-pyrido[3,2-b]pyrrolo[1,2-d][1,4]oxazin-4-yl)thio)pyrazin-2-yl)methanol
CID 146447869
(3-((3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-(((6aS,8S)-8-(((S)-tetrahydrofuran-3-yl)oxy)-6a,7,8,9-tetrahydro-6H-pyrido[3,2-b]pyrrolo[1,2-d][1,4]oxazin-4-yl)thio)pyrazin-2-yl)methanol
CID 146447881

Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol?
The IUPAC name of [5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol (CID 166990099) is [5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol.
What is the SMILES notation for [5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol?
The canonical SMILES for [5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol is Cc1nc(N2CCC3(CC2)CO[C@@H](C)C3)c(CO)nc1Sc1ccnc2c1OCC1(CCCC1)N2.
What is the InChIKey of [5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol?
The InChIKey is USPVRBQVVJEYQT-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-17-13-25(15-33-17)8-11-31(12-9-25)23-19(14-32)29-24(18(2)28-23)35-20-5-10-27-22-21(20)34-16-26(30-22)6-3-4-7-26/h5,10,17,32H,3-4,6-9,11-16H2,1-2H3,(H,27,30)/t17-/m0/s1.
What are the key properties of [5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol?
[5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol has a molecular weight of 497.67 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[2,4-dihydropyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-ylsulfanylpyrazin-2-yl]methanol is sourced from PubChem (CID 166990099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).