[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane

C23H31ClN4O4 — CID 160933843

IUPAC[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane
SMILESC.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1ccc2c(c1Cl)OCO2
InChIInChI=1S/C22H27ClN4O4.CH4/c1-12-18(14-3-4-16-19(17(14)23)31-11-30-16)26-15(9-28)21(25-12)27-7-5-22(6-8-27)10-29-13(2)20(22)24;/h3-4,13,20,28H,5-11,24H2,1-2H3;1H4/t13-,20+;/m0./s1
InChIKeySTPRVYYYWJPWDF-IAJYROFQSA-N
MW462.98 g/mol
LogP3.30
Rot. Bonds3

About [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane (PubChem CID 160933843) has the molecular formula C23H31ClN4O4 and a molecular weight of 462.98 g/mol. Its IUPAC name is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane.

Molecular Properties

Compound Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane
PubChem CID160933843
Molecular FormulaC23H31ClN4O4
Molecular Weight462.98 g/mol
Exact Mass462.20
IUPAC Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane
SMILESC.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1ccc2c(c1Cl)OCO2
InChIInChI=1S/C22H27ClN4O4.CH4/c1-12-18(14-3-4-16-19(17(14)23)31-11-30-16)26-15(9-28)21(25-12)27-7-5-22(6-8-27)10-29-13(2)20(22)24;/h3-4,13,20,28H,5-11,24H2,1-2H3;1H4/t13-,20+;/m0./s1
InChIKeySTPRVYYYWJPWDF-IAJYROFQSA-N
XLogP3.30
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane with MolForge

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Related Compounds

4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)-3-methylpyrazin-2-yl]-2,3-dichlorophenol
CID 139309356
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(7-chloro-1-methylindazol-6-yl)-5-methylpyrazin-2-yl]methanol
CID 156687267
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methyl-6-pyrazolo[1,5-a]pyridin-5-ylpyrazin-2-yl]methanol;methane
CID 162156168
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromo-5-methylpyrazin-2-yl]methanol
CID 134183065
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[3-chloro-2-(dimethylamino)-4-pyridinyl]sulfanyl]-5-methylpyrazin-2-yl]methanol
CID 134183074
[6-(4-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
CID 139309872
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(2,3,6-trichlorophenyl)pyrazin-2-yl]methanol;sulfane
CID 161480728
[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(4-amino-2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
CID 139309485
[6-(2,3-dichloro-4-pyridinyl)-5-methyl-3-[(4R)-4-methyl-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
CID 159997828
[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
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(3S,4S)-4-amino-3-iodo-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-methylpyrazin-2-yl]methanol
CID 155323383
[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-(3-chloro-2-ethyl-4-pyridinyl)-5-methylpyrazin-2-yl]methanol
CID 156687252

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-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane?
The IUPAC name of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane (CID 160933843) is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane.
What is the SMILES notation for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane?
The canonical SMILES for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane is C.Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1ccc2c(c1Cl)OCO2.
What is the InChIKey of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane?
The InChIKey is STPRVYYYWJPWDF-IAJYROFQSA-N. The full InChI is InChI=1S/C22H27ClN4O4.CH4/c1-12-18(14-3-4-16-19(17(14)23)31-11-30-16)26-15(9-28)21(25-12)27-7-5-22(6-8-27)10-29-13(2)20(22)24;/h3-4,13,20,28H,5-11,24H2,1-2H3;1H4/t13-,20+;/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-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane?
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane has a molecular weight of 462.98 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 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-(4-chloro-1,3-benzodioxol-5-yl)-5-methylpyrazin-2-yl]methanol;methane is sourced from PubChem (CID 160933843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).