[(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride

C25H36ClN3O2S — CID 52946150

IUPAC[(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride
SMILESCOc1cccc2c(C(=O)N3C[C@]4(C)CSCN4C[C@@H]3C)cn(CC3CCCCC3)c12.Cl
InChIInChI=1S/C25H35N3O2S.ClH/c1-18-12-27-17-31-16-25(27,2)15-28(18)24(29)21-14-26(13-19-8-5-4-6-9-19)23-20(21)10-7-11-22(23)30-3;/h7,10-11,14,18-19H,4-6,8-9,12-13,15-17H2,1-3H3;1H/t18-,25+;/m0./s1
InChIKeyGOMIDTFVHGKBCD-CDAQVASYSA-N
MW478.10 g/mol
LogP5.26
Rot. Bonds4

About [(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride

[(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride (PubChem CID 52946150) has the molecular formula C25H36ClN3O2S and a molecular weight of 478.10 g/mol. Its IUPAC name is [(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride
PubChem CID52946150
Molecular FormulaC25H36ClN3O2S
Molecular Weight478.10 g/mol
Exact Mass477.22
IUPAC Name[(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride
SMILESCOc1cccc2c(C(=O)N3C[C@]4(C)CSCN4C[C@@H]3C)cn(CC3CCCCC3)c12.Cl
InChIInChI=1S/C25H35N3O2S.ClH/c1-18-12-27-17-31-16-25(27,2)15-28(18)24(29)21-14-26(13-19-8-5-4-6-9-19)23-20(21)10-7-11-22(23)30-3;/h7,10-11,14,18-19H,4-6,8-9,12-13,15-17H2,1-3H3;1H/t18-,25+;/m0./s1
InChIKeyGOMIDTFVHGKBCD-CDAQVASYSA-N
XLogP5.26
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.10
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride?
The IUPAC name of [(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride (CID 52946150) is [(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride?
The canonical SMILES for [(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride is COc1cccc2c(C(=O)N3C[C@]4(C)CSCN4C[C@@H]3C)cn(CC3CCCCC3)c12.Cl.
What is the InChIKey of [(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride?
The InChIKey is GOMIDTFVHGKBCD-CDAQVASYSA-N. The full InChI is InChI=1S/C25H35N3O2S.ClH/c1-18-12-27-17-31-16-25(27,2)15-28(18)24(29)21-14-26(13-19-8-5-4-6-9-19)23-20(21)10-7-11-22(23)30-3;/h7,10-11,14,18-19H,4-6,8-9,12-13,15-17H2,1-3H3;1H/t18-,25+;/m0./s1.
What are the key properties of [(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride?
[(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride has a molecular weight of 478.10 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,8aR)-6,8a-dimethyl-3,5,6,8-tetrahydro-1H-[1,3]thiazolo[3,4-a]pyrazin-7-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 52946150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).