[3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol

C26H35N5O3S — CID 166990219

IUPAC[3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c4OCC4(CCCC4)N5C)nc3CO)CC2)CO1
InChIInChI=1S/C26H35N5O3S/c1-18-13-25(16-33-18)8-11-31(12-9-25)23-19(15-32)29-21(14-28-23)35-20-5-10-27-24-22(20)34-17-26(30(24)2)6-3-4-7-26/h5,10,14,18,32H,3-4,6-9,11-13,15-17H2,1-2H3/t18-/m0/s1
InChIKeyZMUKXOJVOLMJCJ-SFHVURJKSA-N
MW497.67 g/mol
LogP4.05
Rot. Bonds4

About [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol

[3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol (PubChem CID 166990219) has the molecular formula C26H35N5O3S and a molecular weight of 497.67 g/mol. Its IUPAC name is [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol
PubChem CID166990219
Molecular FormulaC26H35N5O3S
Molecular Weight497.67 g/mol
Exact Mass497.25
IUPAC Name[3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol
SMILESC[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c4OCC4(CCCC4)N5C)nc3CO)CC2)CO1
InChIInChI=1S/C26H35N5O3S/c1-18-13-25(16-33-18)8-11-31(12-9-25)23-19(15-32)29-21(14-28-23)35-20-5-10-27-24-22(20)34-17-26(30(24)2)6-3-4-7-26/h5,10,14,18,32H,3-4,6-9,11-13,15-17H2,1-2H3/t18-/m0/s1
InChIKeyZMUKXOJVOLMJCJ-SFHVURJKSA-N
XLogP4.05
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.67
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol?
The IUPAC name of [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol (CID 166990219) is [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol.
What is the SMILES notation for [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol?
The canonical SMILES for [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol is C[C@H]1CC2(CCN(c3ncc(Sc4ccnc5c4OCC4(CCCC4)N5C)nc3CO)CC2)CO1.
What is the InChIKey of [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol?
The InChIKey is ZMUKXOJVOLMJCJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H35N5O3S/c1-18-13-25(16-33-18)8-11-31(12-9-25)23-19(15-32)29-21(14-28-23)35-20-5-10-27-24-22(20)34-17-26(30(24)2)6-3-4-7-26/h5,10,14,18,32H,3-4,6-9,11-13,15-17H2,1-2H3/t18-/m0/s1.
What are the key properties of [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol?
[3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol has a molecular weight of 497.67 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-methylspiro[2H-pyrido[3,2-b][1,4]oxazine-3,1'-cyclopentane]-8-yl)sulfanylpyrazin-2-yl]methanol is sourced from PubChem (CID 166990219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).