[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol

C27H38N6O4S — CID 159833189

IUPAC[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
SMILESCCCO[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)n4)ccnc3N2C1
InChIInChI=1S/C27H38N6O4S/c1-3-10-35-19-11-18-15-36-23-21(4-7-29-26(23)33(18)13-19)38-22-12-30-25(20(14-34)31-22)32-8-5-27(6-9-32)16-37-17(2)24(27)28/h4,7,12,17-19,24,34H,3,5-6,8-11,13-16,28H2,1-2H3/t17-,18-,19-,24+/m0/s1
InChIKeyNNSIAZKGIQSMJH-GSRZOBFVSA-N
MW542.71 g/mol
LogP2.61
Rot. Bonds7

About [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol (PubChem CID 159833189) has the molecular formula C27H38N6O4S and a molecular weight of 542.71 g/mol. Its IUPAC name is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]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-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
PubChem CID159833189
Molecular FormulaC27H38N6O4S
Molecular Weight542.71 g/mol
Exact Mass542.27
IUPAC Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
SMILESCCCO[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)n4)ccnc3N2C1
InChIInChI=1S/C27H38N6O4S/c1-3-10-35-19-11-18-15-36-23-21(4-7-29-26(23)33(18)13-19)38-22-12-30-25(20(14-34)31-22)32-8-5-27(6-9-32)16-37-17(2)24(27)28/h4,7,12,17-19,24,34H,3,5-6,8-11,13-16,28H2,1-2H3/t17-,18-,19-,24+/m0/s1
InChIKeyNNSIAZKGIQSMJH-GSRZOBFVSA-N
XLogP2.61
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]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-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]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-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol (CID 159833189) is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]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-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]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-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol is CCCO[C@H]1C[C@H]2COc3c(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)n4)ccnc3N2C1.
What is the InChIKey of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol?
The InChIKey is NNSIAZKGIQSMJH-GSRZOBFVSA-N. The full InChI is InChI=1S/C27H38N6O4S/c1-3-10-35-19-11-18-15-36-23-21(4-7-29-26(23)33(18)13-19)38-22-12-30-25(20(14-34)31-22)32-8-5-27(6-9-32)16-37-17(2)24(27)28/h4,7,12,17-19,24,34H,3,5-6,8-11,13-16,28H2,1-2H3/t17-,18-,19-,24+/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-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol?
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol has a molecular weight of 542.71 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-[[(4S,6S)-4-propoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol is sourced from PubChem (CID 159833189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).