(4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol

C25H34N6O4S — CID 146447683

IUPAC(4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4OC[C@@H]4C[C@](C)(O)CN54)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C25H34N6O4S/c1-15-21(26)25(14-35-15)4-7-30(8-5-25)22-17(11-32)29-19(10-28-22)36-18-3-6-27-23-20(18)34-12-16-9-24(2,33)13-31(16)23/h3,6,10,15-16,21,32-33H,4-5,7-9,11-14,26H2,1-2H3/t15-,16-,21+,24-/m0/s1
InChIKeyJZIVZJLOIQOPCM-PPELCYSXSA-N
MW514.65 g/mol
LogP1.57
Rot. Bonds4

About (4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol

(4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol (PubChem CID 146447683) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is (4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol.

Molecular Properties

Compound Name(4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol
PubChem CID146447683
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC Name(4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4OC[C@@H]4C[C@](C)(O)CN54)nc3CO)CC2)[C@@H]1N
InChIInChI=1S/C25H34N6O4S/c1-15-21(26)25(14-35-15)4-7-30(8-5-25)22-17(11-32)29-19(10-28-22)36-18-3-6-27-23-20(18)34-12-16-9-24(2,33)13-31(16)23/h3,6,10,15-16,21,32-33H,4-5,7-9,11-14,26H2,1-2H3/t15-,16-,21+,24-/m0/s1
InChIKeyJZIVZJLOIQOPCM-PPELCYSXSA-N
XLogP1.57
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol?
The IUPAC name of (4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol (CID 146447683) is (4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol.
What is the SMILES notation for (4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol?
The canonical SMILES for (4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol is C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4OC[C@@H]4C[C@](C)(O)CN54)nc3CO)CC2)[C@@H]1N.
What is the InChIKey of (4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol?
The InChIKey is JZIVZJLOIQOPCM-PPELCYSXSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-15-21(26)25(14-35-15)4-7-30(8-5-25)22-17(11-32)29-19(10-28-22)36-18-3-6-27-23-20(18)34-12-16-9-24(2,33)13-31(16)23/h3,6,10,15-16,21,32-33H,4-5,7-9,11-14,26H2,1-2H3/t15-,16-,21+,24-/m0/s1.
What are the key properties of (4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol?
(4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol has a molecular weight of 514.65 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-10-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-4-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol is sourced from PubChem (CID 146447683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).