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

C28H41N3O2 — CID 52941294

IUPAC[(3R,8aR)-3-(2-methylpropyl)-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)N3C[C@H]4CCCN4C[C@H]3CC(C)C)cn(CC3CCCCC3)c12
InChIInChI=1S/C28H41N3O2/c1-20(2)15-23-17-29-14-8-11-22(29)18-31(23)28(32)25-19-30(16-21-9-5-4-6-10-21)27-24(25)12-7-13-26(27)33-3/h7,12-13,19-23H,4-6,8-11,14-18H2,1-3H3/t22-,23-/m1/s1
InChIKeyLBRLKEYZOKDWQC-DHIUTWEWSA-N
MW451.66 g/mol
LogP5.57
Rot. Bonds6

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

[(3R,8aR)-3-(2-methylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone (PubChem CID 52941294) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is [(3R,8aR)-3-(2-methylpropyl)-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[(3R,8aR)-3-(2-methylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
PubChem CID52941294
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Name[(3R,8aR)-3-(2-methylpropyl)-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)N3C[C@H]4CCCN4C[C@H]3CC(C)C)cn(CC3CCCCC3)c12
InChIInChI=1S/C28H41N3O2/c1-20(2)15-23-17-29-14-8-11-22(29)18-31(23)28(32)25-19-30(16-21-9-5-4-6-10-21)27-24(25)12-7-13-26(27)33-3/h7,12-13,19-23H,4-6,8-11,14-18H2,1-3H3/t22-,23-/m1/s1
InChIKeyLBRLKEYZOKDWQC-DHIUTWEWSA-N
XLogP5.57
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,8aR)-3-(2-methylpropyl)-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 [(3R,8aR)-3-(2-methylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone (CID 52941294) is [(3R,8aR)-3-(2-methylpropyl)-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 [(3R,8aR)-3-(2-methylpropyl)-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 [(3R,8aR)-3-(2-methylpropyl)-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)N3C[C@H]4CCCN4C[C@H]3CC(C)C)cn(CC3CCCCC3)c12.
What is the InChIKey of [(3R,8aR)-3-(2-methylpropyl)-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 LBRLKEYZOKDWQC-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-20(2)15-23-17-29-14-8-11-22(29)18-31(23)28(32)25-19-30(16-21-9-5-4-6-10-21)27-24(25)12-7-13-26(27)33-3/h7,12-13,19-23H,4-6,8-11,14-18H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of [(3R,8aR)-3-(2-methylpropyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone?
[(3R,8aR)-3-(2-methylpropyl)-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 451.66 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8aR)-3-(2-methylpropyl)-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 52941294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).