[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol

C26H34N6O3S — CID 146477700

IUPAC[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4OCC4CC6(CC6)CN54)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C26H34N6O3S/c1-16-22(27)26(15-35-16)5-8-31(9-6-26)23-18(12-33)30-20(11-29-23)36-19-2-7-28-24-21(19)34-13-17-10-25(3-4-25)14-32(17)24/h2,7,11,16-17,22,33H,3-6,8-10,12-15,27H2,1H3/t16-,17?,22+/m0/s1
InChIKeyBYYBBLNEXZRDQB-LWCIBLMUSA-N
MW510.66 g/mol
LogP2.60
Rot. Bonds4

About [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol

[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol (PubChem CID 146477700) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol
PubChem CID146477700
Molecular FormulaC26H34N6O3S
Molecular Weight510.66 g/mol
Exact Mass510.24
IUPAC Name[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4OCC4CC6(CC6)CN54)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C26H34N6O3S/c1-16-22(27)26(15-35-16)5-8-31(9-6-26)23-18(12-33)30-20(11-29-23)36-19-2-7-28-24-21(19)34-13-17-10-25(3-4-25)14-32(17)24/h2,7,11,16-17,22,33H,3-6,8-10,12-15,27H2,1H3/t16-,17?,22+/m0/s1
InChIKeyBYYBBLNEXZRDQB-LWCIBLMUSA-N
XLogP2.60
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-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-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol?
The IUPAC name of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol (CID 146477700) is [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-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-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol?
The canonical SMILES for [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4OCC4CC6(CC6)CN54)nc3CO)CC2)[C@@H]1N.
What is the InChIKey of [3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol?
The InChIKey is BYYBBLNEXZRDQB-LWCIBLMUSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-16-22(27)26(15-35-16)5-8-31(9-6-26)23-18(12-33)30-20(11-29-23)36-19-2-7-28-24-21(19)34-13-17-10-25(3-4-25)14-32(17)24/h2,7,11,16-17,22,33H,3-6,8-10,12-15,27H2,1H3/t16-,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-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol?
[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol has a molecular weight of 510.66 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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-spiro[8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4,1'-cyclopropane]-10-ylsulfanylpyrazin-2-yl]methanol is sourced from PubChem (CID 146477700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).