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

C24H32N6O4S — CID 166881373

IUPAC10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4OCC4CC(O)CN54)nc3CO)CC2)C1N
InChIInChI=1S/C24H32N6O4S/c1-14-21(25)24(13-34-14)3-6-29(7-4-24)22-17(11-31)28-19(9-27-22)35-18-2-5-26-23-20(18)33-12-15-8-16(32)10-30(15)23/h2,5,9,14-16,21,31-32H,3-4,6-8,10-13,25H2,1H3/t14-,15?,16?,21?/m0/s1
InChIKeySBXJSYHXBGIJJB-IQMGYBOWSA-N
MW500.63 g/mol
LogP1.18
Rot. Bonds4

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

10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol (PubChem CID 166881373) has the molecular formula C24H32N6O4S and a molecular weight of 500.63 g/mol. Its IUPAC name is 10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol.

Molecular Properties

Compound Name10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol
PubChem CID166881373
Molecular FormulaC24H32N6O4S
Molecular Weight500.63 g/mol
Exact Mass500.22
IUPAC Name10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol
SMILESC[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c4OCC4CC(O)CN54)nc3CO)CC2)C1N
InChIInChI=1S/C24H32N6O4S/c1-14-21(25)24(13-34-14)3-6-29(7-4-24)22-17(11-31)28-19(9-27-22)35-18-2-5-26-23-20(18)33-12-15-8-16(32)10-30(15)23/h2,5,9,14-16,21,31-32H,3-4,6-8,10-13,25H2,1H3/t14-,15?,16?,21?/m0/s1
InChIKeySBXJSYHXBGIJJB-IQMGYBOWSA-N
XLogP1.18
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-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 10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol?
The IUPAC name of 10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol (CID 166881373) is 10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol.
What is the SMILES notation for 10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol?
The canonical SMILES for 10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-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(Sc4ccnc5c4OCC4CC(O)CN54)nc3CO)CC2)C1N.
What is the InChIKey of 10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol?
The InChIKey is SBXJSYHXBGIJJB-IQMGYBOWSA-N. The full InChI is InChI=1S/C24H32N6O4S/c1-14-21(25)24(13-34-14)3-6-29(7-4-24)22-17(11-31)28-19(9-27-22)35-18-2-5-26-23-20(18)33-12-15-8-16(32)10-30(15)23/h2,5,9,14-16,21,31-32H,3-4,6-8,10-13,25H2,1H3/t14-,15?,16?,21?/m0/s1.
What are the key properties of 10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol?
10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol has a molecular weight of 500.63 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-[(3S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol is sourced from PubChem (CID 166881373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).