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

C25H35N3O2 — CID 52943703

IUPAC[(3S,8aS)-3-methyl-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]3C)cn(CC3CCCCC3)c12
InChIInChI=1S/C25H35N3O2/c1-18-14-26-13-7-10-20(26)16-28(18)25(29)22-17-27(15-19-8-4-3-5-9-19)24-21(22)11-6-12-23(24)30-2/h6,11-12,17-20H,3-5,7-10,13-16H2,1-2H3/t18-,20-/m0/s1
InChIKeyGZKSAQUUENNDEG-ICSRJNTNSA-N
MW409.57 g/mol
LogP4.54
Rot. Bonds4

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

[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone (PubChem CID 52943703) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is [(3S,8aS)-3-methyl-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[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone
PubChem CID52943703
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name[(3S,8aS)-3-methyl-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]3C)cn(CC3CCCCC3)c12
InChIInChI=1S/C25H35N3O2/c1-18-14-26-13-7-10-20(26)16-28(18)25(29)22-17-27(15-19-8-4-3-5-9-19)24-21(22)11-6-12-23(24)30-2/h6,11-12,17-20H,3-5,7-10,13-16H2,1-2H3/t18-,20-/m0/s1
InChIKeyGZKSAQUUENNDEG-ICSRJNTNSA-N
XLogP4.54
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,8aS)-3-methyl-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 [(3S,8aS)-3-methyl-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 [(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone (CID 52943703) is [(3S,8aS)-3-methyl-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 [(3S,8aS)-3-methyl-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 [(3S,8aS)-3-methyl-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]3C)cn(CC3CCCCC3)c12.
What is the InChIKey of [(3S,8aS)-3-methyl-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 GZKSAQUUENNDEG-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-18-14-26-13-7-10-20(26)16-28(18)25(29)22-17-27(15-19-8-4-3-5-9-19)24-21(22)11-6-12-23(24)30-2/h6,11-12,17-20H,3-5,7-10,13-16H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of [(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(cyclohexylmethyl)-7-methoxyindol-3-yl]methanone?
[(3S,8aS)-3-methyl-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 409.57 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8aS)-3-methyl-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 52943703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).