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

C27H36N6O5S — CID 166881307

IUPAC[3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
SMILESN[C@@H]1COCC12CCN(c1ncc(Sc3ccnc4c3OC[C@@H]3C[C@H](OC5CCOC5)CN43)nc1CO)CC2
InChIInChI=1S/C27H36N6O5S/c28-22-15-36-16-27(22)3-6-32(7-4-27)25-20(12-34)31-23(10-30-25)39-21-1-5-29-26-24(21)37-13-17-9-19(11-33(17)26)38-18-2-8-35-14-18/h1,5,10,17-19,22,34H,2-4,6-9,11-16,28H2/t17-,18?,19-,22+/m0/s1
InChIKeyVUWCCNNOASUZBK-ICHYPFNWSA-N
MW556.69 g/mol
LogP1.60
Rot. Bonds6

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

[3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-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 166881307) has the molecular formula C27H36N6O5S and a molecular weight of 556.69 g/mol. Its IUPAC name is [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-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-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
PubChem CID166881307
Molecular FormulaC27H36N6O5S
Molecular Weight556.69 g/mol
Exact Mass556.25
IUPAC Name[3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol
SMILESN[C@@H]1COCC12CCN(c1ncc(Sc3ccnc4c3OC[C@@H]3C[C@H](OC5CCOC5)CN43)nc1CO)CC2
InChIInChI=1S/C27H36N6O5S/c28-22-15-36-16-27(22)3-6-32(7-4-27)25-20(12-34)31-23(10-30-25)39-21-1-5-29-26-24(21)37-13-17-9-19(11-33(17)26)38-18-2-8-35-14-18/h1,5,10,17-19,22,34H,2-4,6-9,11-16,28H2/t17-,18?,19-,22+/m0/s1
InChIKeyVUWCCNNOASUZBK-ICHYPFNWSA-N
XLogP1.60
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-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-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol (CID 166881307) is [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-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-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-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-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol is N[C@@H]1COCC12CCN(c1ncc(Sc3ccnc4c3OC[C@@H]3C[C@H](OC5CCOC5)CN43)nc1CO)CC2.
What is the InChIKey of [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-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 VUWCCNNOASUZBK-ICHYPFNWSA-N. The full InChI is InChI=1S/C27H36N6O5S/c28-22-15-36-16-27(22)3-6-32(7-4-27)25-20(12-34)31-23(10-30-25)39-21-1-5-29-26-24(21)37-13-17-9-19(11-33(17)26)38-18-2-8-35-14-18/h1,5,10,17-19,22,34H,2-4,6-9,11-16,28H2/t17-,18?,19-,22+/m0/s1.
What are the key properties of [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]pyrazin-2-yl]methanol?
[3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-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 556.69 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-[[(4S,6S)-4-(oxolan-3-yloxy)-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 166881307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).