[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride

C25H34ClN3O2 — CID 52941334

IUPAC[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride
SMILESCl.O=C(c1cn2c3c(cccc13)OC[C@@H]2C1CCCCC1)N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C25H33N3O2.ClH/c29-25(27-14-13-26-12-5-4-9-19(26)15-27)21-16-28-22(18-7-2-1-3-8-18)17-30-23-11-6-10-20(21)24(23)28;/h6,10-11,16,18-19,22H,1-5,7-9,12-15,17H2;1H/t19-,22+;/m0./s1
InChIKeyYIPMASQTIFKNNK-MGBOEYOKSA-N
MW444.02 g/mol
LogP4.89
Rot. Bonds2

About [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride

[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride (PubChem CID 52941334) has the molecular formula C25H34ClN3O2 and a molecular weight of 444.02 g/mol. Its IUPAC name is [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride
PubChem CID52941334
Molecular FormulaC25H34ClN3O2
Molecular Weight444.02 g/mol
Exact Mass443.23
IUPAC Name[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride
SMILESCl.O=C(c1cn2c3c(cccc13)OC[C@@H]2C1CCCCC1)N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C25H33N3O2.ClH/c29-25(27-14-13-26-12-5-4-9-19(26)15-27)21-16-28-22(18-7-2-1-3-8-18)17-30-23-11-6-10-20(21)24(23)28;/h6,10-11,16,18-19,22H,1-5,7-9,12-15,17H2;1H/t19-,22+;/m0./s1
InChIKeyYIPMASQTIFKNNK-MGBOEYOKSA-N
XLogP4.89
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.02
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride?
The IUPAC name of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride (CID 52941334) is [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride.
What is the SMILES notation for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride?
The canonical SMILES for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride is Cl.O=C(c1cn2c3c(cccc13)OC[C@@H]2C1CCCCC1)N1CCN2CCCC[C@H]2C1.
What is the InChIKey of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride?
The InChIKey is YIPMASQTIFKNNK-MGBOEYOKSA-N. The full InChI is InChI=1S/C25H33N3O2.ClH/c29-25(27-14-13-26-12-5-4-9-19(26)15-27)21-16-28-22(18-7-2-1-3-8-18)17-30-23-11-6-10-20(21)24(23)28;/h6,10-11,16,18-19,22H,1-5,7-9,12-15,17H2;1H/t19-,22+;/m0./s1.
What are the key properties of [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride?
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride has a molecular weight of 444.02 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11S)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone;hydrochloride is sourced from PubChem (CID 52941334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).