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

C24H33N3O2 — CID 52949778

IUPAC[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
SMILESCOc1cccc2c(C(=O)N3CCN4CCC[C@@H]4C3)cn(CC3CCCCC3)c12
InChIInChI=1S/C24H33N3O2/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/t19-/m1/s1
InChIKeyVFZFMQYNVZKWNF-LJQANCHMSA-N
MW395.55 g/mol
LogP4.15
Rot. Bonds4

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

[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone (PubChem CID 52949778) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone.

Molecular Properties

Compound Name[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
PubChem CID52949778
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
SMILESCOc1cccc2c(C(=O)N3CCN4CCC[C@@H]4C3)cn(CC3CCCCC3)c12
InChIInChI=1S/C24H33N3O2/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/t19-/m1/s1
InChIKeyVFZFMQYNVZKWNF-LJQANCHMSA-N
XLogP4.15
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone?
The IUPAC name of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone (CID 52949778) is [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone.
What is the SMILES notation for [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone?
The canonical SMILES for [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone is COc1cccc2c(C(=O)N3CCN4CCC[C@@H]4C3)cn(CC3CCCCC3)c12.
What is the InChIKey of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone?
The InChIKey is VFZFMQYNVZKWNF-LJQANCHMSA-N. The full InChI is InChI=1S/C24H33N3O2/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/t19-/m1/s1.
What are the key properties of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone?
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone has a molecular weight of 395.55 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone is sourced from PubChem (CID 52949778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).