[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride

C24H34ClN3O2 — CID 52946094

IUPAC[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride
SMILESCOc1cccc2c(C(=O)N3CCN4CCC[C@H]4C3)cn(CC3CCCCC3)c12.Cl
InChIInChI=1S/C24H33N3O2.ClH/c1-29-22-11-5-10-20-21(17-27(23(20)22)15-18-7-3-2-4-8-18)24(28)26-14-13-25-12-6-9-19(25)16-26;/h5,10-11,17-19H,2-4,6-9,12-16H2,1H3;1H/t19-;/m0./s1
InChIKeyMIILUVBXPPKGDE-FYZYNONXSA-N
MW432.01 g/mol
LogP4.57
Rot. Bonds4

About [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride (PubChem CID 52946094) has the molecular formula C24H34ClN3O2 and a molecular weight of 432.01 g/mol. Its IUPAC name is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride
PubChem CID52946094
Molecular FormulaC24H34ClN3O2
Molecular Weight432.01 g/mol
Exact Mass431.23
IUPAC Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride
SMILESCOc1cccc2c(C(=O)N3CCN4CCC[C@H]4C3)cn(CC3CCCCC3)c12.Cl
InChIInChI=1S/C24H33N3O2.ClH/c1-29-22-11-5-10-20-21(17-27(23(20)22)15-18-7-3-2-4-8-18)24(28)26-14-13-25-12-6-9-19(25)16-26;/h5,10-11,17-19H,2-4,6-9,12-16H2,1H3;1H/t19-;/m0./s1
InChIKeyMIILUVBXPPKGDE-FYZYNONXSA-N
XLogP4.57
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.01
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride?
The IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride (CID 52946094) is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride?
The canonical SMILES for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride is COc1cccc2c(C(=O)N3CCN4CCC[C@H]4C3)cn(CC3CCCCC3)c12.Cl.
What is the InChIKey of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride?
The InChIKey is MIILUVBXPPKGDE-FYZYNONXSA-N. The full InChI is InChI=1S/C24H33N3O2.ClH/c1-29-22-11-5-10-20-21(17-27(23(20)22)15-18-7-3-2-4-8-18)24(28)26-14-13-25-12-6-9-19(25)16-26;/h5,10-11,17-19H,2-4,6-9,12-16H2,1H3;1H/t19-;/m0./s1.
What are the key properties of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride?
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride has a molecular weight of 432.01 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 52946094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).