[3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol

C21H25N5O3 — CID 139309987

IUPAC[3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol
SMILESCc1nc(N2CCC3(CC2)COC[C@H]3N)c(CO)nc1-c1ccc2ncoc2c1
InChIInChI=1S/C21H25N5O3/c1-13-19(14-2-3-15-17(8-14)29-12-23-15)25-16(9-27)20(24-13)26-6-4-21(5-7-26)11-28-10-18(21)22/h2-3,8,12,18,27H,4-7,9-11,22H2,1H3/t18-/m1/s1
InChIKeyZQOKNHOHDCLYBI-GOSISDBHSA-N
MW395.46 g/mol
LogP2.03
Rot. Bonds3

About [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol

[3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol (PubChem CID 139309987) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol
PubChem CID139309987
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name[3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol
SMILESCc1nc(N2CCC3(CC2)COC[C@H]3N)c(CO)nc1-c1ccc2ncoc2c1
InChIInChI=1S/C21H25N5O3/c1-13-19(14-2-3-15-17(8-14)29-12-23-15)25-16(9-27)20(24-13)26-6-4-21(5-7-26)11-28-10-18(21)22/h2-3,8,12,18,27H,4-7,9-11,22H2,1H3/t18-/m1/s1
InChIKeyZQOKNHOHDCLYBI-GOSISDBHSA-N
XLogP2.03
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol?
The IUPAC name of [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol (CID 139309987) is [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol.
What is the SMILES notation for [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol?
The canonical SMILES for [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol is Cc1nc(N2CCC3(CC2)COC[C@H]3N)c(CO)nc1-c1ccc2ncoc2c1.
What is the InChIKey of [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol?
The InChIKey is ZQOKNHOHDCLYBI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-13-19(14-2-3-15-17(8-14)29-12-23-15)25-16(9-27)20(24-13)26-6-4-21(5-7-26)11-28-10-18(21)22/h2-3,8,12,18,27H,4-7,9-11,22H2,1H3/t18-/m1/s1.
What are the key properties of [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol?
[3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol has a molecular weight of 395.46 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(1,3-benzoxazol-6-yl)-5-methylpyrazin-2-yl]methanol is sourced from PubChem (CID 139309987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).