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

C25H34N6O4S — CID 146447869

IUPAC[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R,6R)-4-methoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
SMILESCO[C@@H]1C[C@@H]2COc3c(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)n4)ccnc3N2C1
InChIInChI=1S/C25H34N6O4S/c1-15-22(26)25(14-35-15)4-7-30(8-5-25)23-18(12-32)29-20(10-28-23)36-19-3-6-27-24-21(19)34-13-16-9-17(33-2)11-31(16)24/h3,6,10,15-17,22,32H,4-5,7-9,11-14,26H2,1-2H3/t15-,16+,17+,22+/m0/s1
InChIKeyAZCZIDVDHVGBES-QNFHRHJVSA-N
MW514.65 g/mol
LogP1.83
Rot. Bonds5

About [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R,6R)-4-methoxy-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-[[(4R,6R)-4-methoxy-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 146447869) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R,6R)-4-methoxy-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-[[(4R,6R)-4-methoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
PubChem CID146447869
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R,6R)-4-methoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
SMILESCO[C@@H]1C[C@@H]2COc3c(Sc4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)n4)ccnc3N2C1
InChIInChI=1S/C25H34N6O4S/c1-15-22(26)25(14-35-15)4-7-30(8-5-25)23-18(12-32)29-20(10-28-23)36-19-3-6-27-24-21(19)34-13-16-9-17(33-2)11-31(16)24/h3,6,10,15-17,22,32H,4-5,7-9,11-14,26H2,1-2H3/t15-,16+,17+,22+/m0/s1
InChIKeyAZCZIDVDHVGBES-QNFHRHJVSA-N
XLogP1.83
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 51.83
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-[[(4R,6R)-4-methoxy-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-[[(4R,6R)-4-methoxy-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-[[(4R,6R)-4-methoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol (CID 146447869) is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4R,6R)-4-methoxy-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-[[(4R,6R)-4-methoxy-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-[[(4R,6R)-4-methoxy-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol is CO[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-[[(4R,6R)-4-methoxy-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 AZCZIDVDHVGBES-QNFHRHJVSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-15-22(26)25(14-35-15)4-7-30(8-5-25)23-18(12-32)29-20(10-28-23)36-19-3-6-27-24-21(19)34-13-16-9-17(33-2)11-31(16)24/h3,6,10,15-17,22,32H,4-5,7-9,11-14,26H2,1-2H3/t15-,16+,17+,22+/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-[[(4R,6R)-4-methoxy-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-[[(4R,6R)-4-methoxy-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 514.65 g/mol, XLogP of 1.83, 5 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-[[(4R,6R)-4-methoxy-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 146447869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).