[(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone

C26H37N3O2 — CID 52944916

IUPAC[(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
SMILESCOc1cccc2c(C(=O)N3C[C@@H]4CCCN4CC3(C)C)cn(CC3CCCCC3)c12
InChIInChI=1S/C26H37N3O2/c1-26(2)18-27-14-8-11-20(27)16-29(26)25(30)22-17-28(15-19-9-5-4-6-10-19)24-21(22)12-7-13-23(24)31-3/h7,12-13,17,19-20H,4-6,8-11,14-16,18H2,1-3H3/t20-/m0/s1
InChIKeySLPGSWIEEUBPDH-FQEVSTJZSA-N
MW423.60 g/mol
LogP4.93
Rot. Bonds4

About [(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone

[(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone (PubChem CID 52944916) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is [(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone.

Molecular Properties

Compound Name[(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
PubChem CID52944916
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name[(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
SMILESCOc1cccc2c(C(=O)N3C[C@@H]4CCCN4CC3(C)C)cn(CC3CCCCC3)c12
InChIInChI=1S/C26H37N3O2/c1-26(2)18-27-14-8-11-20(27)16-29(26)25(30)22-17-28(15-19-9-5-4-6-10-19)24-21(22)12-7-13-23(24)31-3/h7,12-13,17,19-20H,4-6,8-11,14-16,18H2,1-3H3/t20-/m0/s1
InChIKeySLPGSWIEEUBPDH-FQEVSTJZSA-N
XLogP4.93
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[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 [(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone?
The IUPAC name of [(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone (CID 52944916) is [(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone.
What is the SMILES notation for [(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone?
The canonical SMILES for [(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone is COc1cccc2c(C(=O)N3C[C@@H]4CCCN4CC3(C)C)cn(CC3CCCCC3)c12.
What is the InChIKey of [(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone?
The InChIKey is SLPGSWIEEUBPDH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-26(2)18-27-14-8-11-20(27)16-29(26)25(30)22-17-28(15-19-9-5-4-6-10-19)24-21(22)12-7-13-23(24)31-3/h7,12-13,17,19-20H,4-6,8-11,14-16,18H2,1-3H3/t20-/m0/s1.
What are the key properties of [(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone?
[(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone has a molecular weight of 423.60 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-3,3-dimethyl-1,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone is sourced from PubChem (CID 52944916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).